Final Magnetic Moment0.037 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoBr2 + Br |
Band Gap0.000 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | 312.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 92.4 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 184.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 277.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 184.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 184.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 184.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 184.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 92.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 0 0> | 184.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 92.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 92.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 178.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 92.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 222.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 312.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 312.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 222.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 102.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 277.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 257.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 205.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 277.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 133.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 102.6 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 241.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 310.4 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 277.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 241.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 102.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 267.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 155.2 |
C (mp-66) | <1 0 0> | <1 0 1> | 102.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 205.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 222.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 155.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 222.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 155.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 310.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 77.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 222.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 102.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 89.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 312.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 155.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 205.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-0 | -3 | -2 | 0 | 0 | 0 |
-3 | 5 | 1 | 0 | 0 | 0 |
-2 | 1 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-427 | -287.4 | -7.4 | 0 | 0 | 0 |
-287.4 | 21.3 | -10 | 0 | 0 | 0 |
-7.4 | -10 | 17.8 | 0 | 0 | 0 |
0 | 0 | 0 | 1161.4 | 0 | 0 |
0 | 0 | 0 | 0 | 2600 | 0 |
0 | 0 | 0 | 0 | 0 | 1415.6 |
Shear Modulus GV5 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR-1 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy11.84 |
Poisson's Ratio0.08 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrI3 (mp-570188) | 0.4233 | 0.000 | 2 |
TcBr3 (mp-568753) | 0.3241 | 0.000 | 2 |
TcCl3 (mp-1078708) | 0.6653 | 0.091 | 2 |
MoBr3 (mp-665231) | 0.0520 | 0.066 | 2 |
TiI3 (mp-23264) | 0.2760 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Br |
Final Energy/Atom-4.3912 eV |
Corrected Energy-70.2585 eV
-70.2585 eV = -70.2585 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)