Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaSe |
Band Gap1.248 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 | 250.9 | 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 GV16 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy36.11 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.53 | 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 | 4.60 |
Polycrystalline dielectric constant
εpoly∞
6.49
|
Polycrystalline dielectric constant
εpoly
8.61
|
Refractive Index n2.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeTe (mp-8211) | 0.5427 | 0.008 | 3 |
Zn(InSe2)2 (mp-34169) | 0.6991 | 0.001 | 3 |
Ga4GeS4 (mp-531297) | 0.6610 | 0.030 | 3 |
In4SnS4 (mp-646878) | 0.6467 | 0.000 | 3 |
In4GeS4 (mp-556528) | 0.6829 | 0.000 | 3 |
LiFeSiO4 (mp-762837) | 0.7336 | 0.048 | 4 |
LiVSiO4 (mp-767059) | 0.7270 | 0.084 | 4 |
LiCoSiO4 (mp-763516) | 0.7346 | 0.072 | 4 |
LiAlVO4 (mp-770103) | 0.7211 | 0.085 | 4 |
LiCoSiO4 (mp-762904) | 0.7242 | 0.264 | 4 |
GaSe (mp-568263) | 0.0311 | 0.000 | 2 |
GaTe (mp-10009) | 0.1106 | 0.000 | 2 |
GaSe (mp-11342) | 0.0145 | 0.002 | 2 |
GaS (mp-2507) | 0.1366 | 0.000 | 2 |
GaSe (mp-1572) | 0.0142 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Se |
Final Energy/Atom-3.8530 eV |
Corrected Energy-32.7122 eV
Uncorrected energy = -30.8242 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -32.7122 eV
|
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)