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-1.916 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.052 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 249.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 349.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 249.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 299.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 104.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 299.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 149.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 116.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 199.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 274.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 349.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 349.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 91.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 149.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 349.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 91.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 105.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 249.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 91.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 249.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 274.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 199.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 274.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 299.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 209.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 274.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 232.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 349.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 199.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 249.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 104.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 158.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 199.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 182.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 149.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 208.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 209.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 99.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 91.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 274.2 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 274.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 91.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 49.9 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 249.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 349.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 182.8 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 349.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 1 | 0 | 0 | 0 |
1 | 25 | 10 | 0 | -0 | 0 |
1 | 10 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | -0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2398.7 | -114 | -30.9 | 0 | -981.5 | 0 |
-114 | 52.2 | -13.1 | 0 | 53 | 0 |
-30.9 | -13.1 | 35.2 | 0 | -1.6 | 0 |
0 | 0 | 0 | 216 | 0 | -346.7 |
-981.5 | 53 | -1.6 | 0 | 1292.3 | 0 |
0 | 0 | 0 | -346.7 | 0 | 3804.9 |
Shear Modulus GV4 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy53.30 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.78 | 0.00 | 0.01 |
0.00 | 3.30 | 0.00 |
0.01 | 0.00 | 3.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.39 | 0.00 | 0.02 |
0.00 | 6.82 | 0.00 |
0.02 | 0.00 | 6.78 |
Polycrystalline dielectric constant
εpoly∞
3.12
|
Polycrystalline dielectric constant
εpoly
5.67
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrFeCl6 (mp-28208) | 0.1976 | 0.134 | 3 |
HfFeCl6 (mp-28220) | 0.1810 | 0.134 | 3 |
BaUI6 (mp-574430) | 0.5101 | 0.000 | 3 |
RbGeIO6 (mp-549697) | 0.6146 | 0.000 | 4 |
RbSnIO6 (mp-554199) | 0.7228 | 0.000 | 4 |
KNiIO6 (mp-557733) | 0.6814 | 0.000 | 4 |
MoCl3 (mp-684640) | 0.1839 | 0.243 | 2 |
GdBr3 (mp-27182) | 0.1037 | 0.000 | 2 |
CrCl3 (mp-27630) | 0.1765 | 0.001 | 2 |
FeCl3 (mp-583463) | 0.1793 | 0.000 | 2 |
IrCl3 (mp-568208) | 0.1779 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Br |
Final Energy/Atom-4.7599 eV |
Corrected Energy-38.0788 eV
-38.0788 eV = -38.0788 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)