Al2H2O4

MatHub2d-1121-Al2H2O4

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.87
Free energy (eV) -51.862
Free energy / atom (eV) -6.483

Lattice Parameters (basic)

a, b, c (Å): 2.928 3.702 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 2.929 3.722 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2H2O4
Property Value
Band gap 2.87 eV
E-fermi -2.118 eV
Vacuum level 1.365 eV
VBM -2.409 eV
CBM 0.460 eV
Work function 3.483 eV
Direct gap Yes

Density of States (DOS)

Al2H2O4



Electronic band structure with SOC (PBE+SOC)

Al2H2O4
Property Value
Band gap 2.84 eV
E-fermi -2.119 eV
VBM -2.419 eV
CBM 0.422 eV
Free energy (eV) -51.862
Free energy / atom (eV) -6.483

Vacuum potential

Al2H2O4
Property Value
Band gap 2.87 eV
E-fermi -2.118 eV
Vacuum level 1.365 eV
VBM -2.409 eV
CBM 0.460 eV
Work function 3.483 eV

Elastic constant

Cij (N/m) xx yy xy
xx 196.578 46.933 0.000
yy 46.933 149.205 0.000
xy 0.000 0.000 78.136
Phonon mode at Γ point (THz)

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 194.27 145.91 -8.23 -7.94 -58.97 -8.84
electron -1.53 -0.85 2282.27 5407.44

Phonon dispersion

Al2H2O4

Other Properties

Property Value
from where JVASP-14432