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-0.837 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.361 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.001 | 294.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 0.001 | 236.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 0.001 | 314.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.002 | 259.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 0.002 | 78.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 -1> | 0.002 | 157.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.002 | 220.8 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.002 | 213.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.003 | 296.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.003 | 220.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 0.004 | 244.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 0.004 | 314.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 0.004 | 265.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 -1> | 0.004 | 265.0 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 0.005 | 157.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.005 | 178.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 0.005 | 314.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.006 | 294.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.006 | 108.1 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.006 | 108.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.006 | 108.1 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.007 | 108.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.007 | 294.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.007 | 259.1 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 0.008 | 314.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.008 | 294.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.008 | 73.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 -1> | 0.008 | 314.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.008 | 108.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 0.009 | 157.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 0.009 | 314.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.009 | 108.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.010 | 216.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.010 | 237.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.011 | 294.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.011 | 108.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.012 | 213.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.012 | 178.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.013 | 296.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.013 | 296.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.013 | 59.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 0.013 | 314.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.014 | 296.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.014 | 216.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 0.015 | 78.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 -1> | 0.015 | 157.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.017 | 237.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.017 | 296.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.017 | 178.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.018 | 178.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 2 | 1 | 0 | -1 | 0 |
2 | 3 | -1 | 0 | -0 | 0 |
1 | -1 | 6 | 0 | -1 | 0 |
0 | 0 | 0 | 1 | 0 | -0 |
-1 | -0 | -1 | 0 | 1 | 0 |
0 | 0 | 0 | -0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
294.9 | -247 | -103.8 | 0 | 153.1 | 0 |
-247 | 617.5 | 192.5 | 0 | 87 | 0 |
-103.8 | 192.5 | 237.5 | 0 | 115.4 | 0 |
0 | 0 | 0 | 1693.9 | 0 | 98.1 |
153.1 | 87 | 115.4 | 0 | 1466.5 | 0 |
0 | 0 | 0 | 98.1 | 0 | 1082.9 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy3.80 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.56 | 0.00 | -0.05 |
0.00 | 2.47 | 0.00 |
-0.05 | 0.00 | 2.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.30 | 0.00 | -0.17 |
0.00 | 3.18 | 0.00 |
-0.17 | 0.00 | 3.62 |
Polycrystalline dielectric constant
εpoly∞
2.56
|
Polycrystalline dielectric constant
εpoly
3.37
|
Refractive Index n1.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KPS3 (mp-8267) | 0.6362 | 0.000 | 3 |
CsPS3 (mp-504838) | 0.6468 | 0.000 | 3 |
CSCl2 (mp-554711) | 0.3748 | 0.213 | 3 |
TlPS3 (mp-8249) | 0.5912 | 0.000 | 3 |
RbPS3 (mp-556953) | 0.6248 | 0.000 | 3 |
Ge2C2(SeF2)3 (mp-541146) | 0.7331 | 0.364 | 4 |
AlBr3 (mp-23288) | 0.1934 | 0.000 | 2 |
InI3 (mp-567789) | 0.2551 | 0.000 | 2 |
AlI3 (mp-30930) | 0.1962 | 0.000 | 2 |
GaCl3 (mp-30952) | 0.3366 | 0.000 | 2 |
GaI3 (mp-30954) | 0.1370 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Br |
Final Energy/Atom-2.8218 eV |
Corrected Energy-45.1483 eV
-45.1483 eV = -45.1483 eV (uncorrected energy)
|
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)