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-0.983 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaS |
Band Gap2.025 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 227.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 136.4 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 227.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 45.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 256.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 79.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 218.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 113.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.3 |
GaTe (mp-542812) | <0 1 0> | <1 0 1> | 192.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 218.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 252.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 315.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 238.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 125.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 147.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 216.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 170.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 272.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 109.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 91.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 341.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 315.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 218.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 109.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 252.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 109.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 109.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 192.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 315.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 256.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 272.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 216.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 109.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 216.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 352.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 193.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 170.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 91.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 22 | 3 | 0 | 0 | 0 |
22 | 95 | 3 | 0 | 0 | 0 |
3 | 3 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | -2.5 | -3.7 | 0 | 0 | 0 |
-2.5 | 11.2 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 872.7 | 0 | 0 |
0 | 0 | 0 | 0 | 872.7 | 0 |
0 | 0 | 0 | 0 | 0 | 27.4 |
Shear Modulus GV19 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy37.68 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.26 | 0.00 | 0.00 |
0.00 | 6.26 | 0.00 |
0.00 | 0.00 | 3.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.36 | 0.00 | 0.00 |
0.00 | 9.36 | 0.00 |
0.00 | 0.00 | 3.92 |
Polycrystalline dielectric constant
εpoly∞
5.40
|
Polycrystalline dielectric constant
εpoly
7.55
|
Refractive Index n2.32 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeTe (mp-8211) | 0.5768 | 0.008 | 3 |
Zn(InSe2)2 (mp-34169) | 0.6919 | 0.001 | 3 |
Ga4GeS4 (mp-531297) | 0.6448 | 0.030 | 3 |
In4SnS4 (mp-646878) | 0.6159 | 0.000 | 3 |
In4GeS4 (mp-556528) | 0.6776 | 0.000 | 3 |
LiVSiO4 (mp-767059) | 0.7402 | 0.084 | 4 |
LiCoSiO4 (mp-763516) | 0.7479 | 0.072 | 4 |
ZnAgPS4 (mp-558807) | 0.7275 | 0.000 | 4 |
LiCoSiO4 (mp-762904) | 0.7484 | 0.264 | 4 |
LiZnPS4 (mp-11175) | 0.7387 | 0.000 | 4 |
GaS (mp-9889) | 0.0300 | 0.006 | 2 |
GaSe (mp-1943) | 0.1372 | 0.000 | 2 |
GaSe (mp-11342) | 0.1383 | 0.002 | 2 |
GaS (mp-2507) | 0.0150 | 0.000 | 2 |
GaSe (mp-1572) | 0.1324 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d S |
Final Energy/Atom-4.2337 eV |
Corrected Energy-36.5236 eV
-36.5236 eV = -33.8697 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)