material

GaSe

ID:

mp-1943

DOI:

10.17188/1194442


Tags: Gallium selenide (1/1) - beta Gallium selenide (1/1) - beta, 2H Gallium(II) selenide - beta

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.592 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.41 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.235 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 239.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 88.4
C (mp-66) <1 1 1> <0 0 1> 0.002 88.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 201.9
Mg (mp-153) <0 0 1> <0 0 1> 0.009 113.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.010 271.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.010 201.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.018 271.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.020 201.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.026 164.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.030 265.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.030 271.1
Ge (mp-32) <1 0 0> <0 0 1> 0.031 265.1
Cu (mp-30) <1 1 0> <1 0 0> 0.032 271.1
C (mp-66) <1 1 0> <1 0 0> 0.032 271.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 302.9
C (mp-66) <1 0 0> <1 0 0> 0.033 271.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.033 315.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 113.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 113.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 101.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.037 271.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.037 265.1
AlN (mp-661) <1 0 1> <0 0 1> 0.040 302.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.043 88.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.045 37.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.047 265.1
BN (mp-984) <0 0 1> <0 0 1> 0.048 37.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.051 239.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.061 88.4
BN (mp-984) <1 0 0> <1 0 0> 0.062 135.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.066 239.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.068 37.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.069 37.9
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.072 271.1
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.073 137.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.080 271.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.084 138.8
C (mp-48) <1 0 1> <0 0 1> 0.086 239.8
C (mp-48) <1 1 0> <0 0 1> 0.089 265.1
BN (mp-984) <1 0 1> <0 0 1> 0.093 138.8
Au (mp-81) <1 1 0> <0 0 1> 0.105 340.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.105 201.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.106 201.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.110 271.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.113 189.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.120 201.9
Al (mp-134) <1 0 0> <0 0 1> 0.126 265.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.128 315.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 19 2 -0 0 0
19 79 2 0 0 0
2 2 4 -0 0 0
-0 0 -0 1 0 0
0 0 0 0 1 -0
0 0 0 0 -0 30
Compliance Tensor Sij (10-12Pa-1)
13.6 -3 -5.3 0 0 0
-3 13.6 -5.3 0 0 0
-5.3 -5.3 250.4 0 0 0
0 0 0 945.6 0 0
0 0 0 0 945.6 0
0 0 0 0 0 33.2
Shear Modulus GV
16 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
36.09
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.52 0.00 -0.00
0.00 7.52 -0.00
-0.00 -0.00 4.42
Dielectric Tensor εij (total)
10.61 -0.00 -0.00
-0.00 10.61 -0.00
-0.00 -0.00 4.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.49
Polycrystalline dielectric constant εpoly
(total)
8.61
Refractive Index n
2.55
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ga_d Se
Final Energy/Atom
-3.8520 eV
Corrected Energy
-30.8157 eV
-30.8157 eV = -30.8157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 63122
  • 43540
  • 41978

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)