H2O6P2Zr1

MatHub2d-659-H2O6P2Zr1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.27
Free energy (eV) -79.546
Free energy / atom (eV) -7.231

Lattice Parameters (basic)

a, b, c (Å): 5.483 5.483 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.489 5.489 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2O6P2Zr1
Property Value
Band gap 4.27 eV
E-fermi -4.927 eV
Vacuum level 1.283 eV
VBM -5.194 eV
CBM -0.920 eV
Work function 6.210 eV
Direct gap Yes

Density of States (DOS)

H2O6P2Zr1



Electronic band structure with SOC (PBE+SOC)

H2O6P2Zr1
Property Value
Band gap 4.27 eV
E-fermi -4.924 eV
VBM -5.196 eV
CBM -0.928 eV
Free energy (eV) -79.613
Free energy / atom (eV) -7.238

Vacuum potential

H2O6P2Zr1
Property Value
Band gap 4.27 eV
E-fermi -4.927 eV
Vacuum level 1.283 eV
VBM -5.194 eV
CBM -0.920 eV
Work function 6.210 eV

Elastic constant

Cij (N/m) xx yy xy
xx 81.325 27.830 -0.000
yy 27.830 81.325 -0.000
xy -0.000 -0.000 26.747
Phonon mode at Γ point (THz)
-0.016
-0.015
-0.015
0.512
1.377
1.377
4.289
5.806
5.806
7.829
8.140
8.140
8.256
8.256
10.890
13.152
13.152
13.462
13.462
15.972
16.315
29.096
29.096
29.124
29.124
30.603
30.603
30.780
30.780
31.865
32.548
73.346
73.368

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 81.95 81.96 -1.83 -1.61 -149.61 -193.25
electron -6.49 -6.37 18.93 19.66

Other Properties

Property Value
from where JVASP-27899