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-0.589 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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 Gap1.362 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 239.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 340.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 315.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 366.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 239.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 204.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 315.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 189.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 265.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 189.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 113.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 340.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 175.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 315.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 265.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 189.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 50.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 37.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 138.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 164.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 18 | 2 | 0 | 0 | 0 |
18 | 79 | 2 | -0 | 0 | 0 |
2 | 2 | 5 | 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) |
|||||
---|---|---|---|---|---|
13.5 | -3 | -4.7 | -6.2 | 0 | 0 |
-3 | 13.5 | -4.7 | 6.2 | 0 | 0 |
-4.7 | -4.7 | 189.3 | 0 | 0 | 0 |
-6.2 | 6.2 | 0 | 1160.6 | 0 | 0 |
0 | 0 | 0 | 0 | 1160.6 | -12.5 |
0 | 0 | 0 | 0 | -12.5 | 33.1 |
Shear Modulus GV16 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy40.34 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00430 | -0.17545 |
-0.17545 | 0.17545 | 0.00000 | -0.00430 | 0.00000 | 0.00000 |
-0.00319 | -0.00319 | 0.00268 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.24816 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.57 | -0.00 | -0.00 |
-0.00 | 7.57 | -0.00 |
-0.00 | -0.00 | 4.47 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.69 | -0.00 | -0.00 |
-0.00 | 10.69 | -0.00 |
-0.00 | -0.00 | 4.66 |
Polycrystalline dielectric constant
εpoly∞
6.54
|
Polycrystalline dielectric constant
εpoly
8.68
|
Refractive Index n2.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeTe (mp-8211) | 0.5404 | 0.008 | 3 |
Zn(InSe2)2 (mp-34169) | 0.6946 | 0.001 | 3 |
Ga4GeS4 (mp-531297) | 0.6602 | 0.030 | 3 |
In4SnS4 (mp-646878) | 0.6456 | 0.000 | 3 |
In4GeS4 (mp-556528) | 0.6822 | 0.000 | 3 |
LiFeSiO4 (mp-762837) | 0.7326 | 0.048 | 4 |
LiVSiO4 (mp-767059) | 0.7267 | 0.084 | 4 |
LiCoSiO4 (mp-763516) | 0.7343 | 0.072 | 4 |
LiAlVO4 (mp-770103) | 0.7214 | 0.085 | 4 |
LiCoSiO4 (mp-762904) | 0.7238 | 0.264 | 4 |
GaSe (mp-568263) | 0.0242 | 0.000 | 2 |
GaS (mp-556742) | 0.1383 | 0.000 | 2 |
GaTe (mp-10009) | 0.1095 | 0.000 | 2 |
GaSe (mp-1943) | 0.0145 | 0.000 | 2 |
GaSe (mp-1572) | 0.0104 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Se |
Final Energy/Atom-3.8510 eV |
Corrected Energy-16.3482 eV
Uncorrected energy = -15.4042 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -16.3482 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)