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-0.331 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 146.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 146.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 205.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 175.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 71.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 234.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 292.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 179.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 205.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 286.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 263.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 71.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 119.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 131.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 59.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 286.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 59.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 214.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 179.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 214.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 263.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 179.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 263.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 263.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 351.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 309.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 205.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 266.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 205.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 322.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 263.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 263.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 205.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 143.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 263.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 179.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 328.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 214.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 351.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 263.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
273 | 32 | 38 | 0 | -22 | 0 |
32 | 275 | 102 | 0 | 11 | 0 |
38 | 102 | 286 | 0 | -16 | 0 |
0 | 0 | 0 | 154 | 0 | 5 |
-22 | 11 | -16 | 0 | 78 | 0 |
0 | 0 | 0 | 5 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.4 | -0.3 | 0.0 | 1.1 | 0.0 |
-0.4 | 4.3 | -1.5 | -0.0 | -1.0 | 0.0 |
-0.3 | -1.5 | 4.1 | -0.0 | 1.0 | -0.0 |
0.0 | -0.0 | -0.0 | 6.5 | 0.0 | -0.5 |
1.1 | -1.0 | 1.0 | 0.0 | 13.4 | -0.0 |
0.0 | 0.0 | -0.0 | -0.5 | -0.0 | 15.4 |
Shear Modulus GV104 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH98 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Mn2O3 (mp-566788) | 0.4200 | 0.000 | 3 |
TlSbAu (mp-542839) | 0.3942 | 0.000 | 3 |
SmYO3 (mp-755685) | 0.3897 | 0.064 | 3 |
LiFeF3 (mp-776138) | 0.4018 | 0.063 | 3 |
Na2Mn2O3 (mp-607868) | 0.4152 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.5009 | 0.185 | 4 |
LiTiMnO4 (mp-775623) | 0.3934 | 0.096 | 4 |
LiVCuO4 (mp-775214) | 0.5081 | 0.094 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.4925 | 0.030 | 4 |
Mg2VWO6 (mvc-5881) | 0.4922 | 0.018 | 4 |
VP4 (mp-8251) | 0.2069 | 0.025 | 2 |
CrP4 (mp-7302) | 0.3335 | 0.000 | 2 |
Fe2O3 (mp-715276) | 0.4244 | 0.086 | 2 |
FeP4 (mp-568328) | 0.4024 | 0.014 | 2 |
Cr3N2 (mp-1014444) | 0.4405 | 0.155 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5768 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6698 | 0.057 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6636 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6317 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6684 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv P |
Final Energy/Atom-6.8312 eV |
Corrected Energy-68.3116 eV
Uncorrected energy = -68.3116 eV
Corrected energy = -68.3116 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)