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 / Atom0.788 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.788 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. |
Density12.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + N2 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 164.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 261.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 235.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 356.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 214.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 118.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 261.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 134.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 235.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 134.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 164.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 309.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 164.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 166.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 134.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 100.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 214.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 269.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 356.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 285.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 309.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 164.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 142.7 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 288.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 100.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 214.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 214.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 235.4 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 235.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 302.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 269.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 123.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 356.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 356.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 235.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 23.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 33.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
490 | 340 | 340 | 0 | 0 | 0 |
340 | 490 | 340 | 0 | 0 | 0 |
340 | 340 | 490 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.9 | -1.9 | -0.0 | 0.0 | 0.0 |
-1.9 | 4.7 | -1.9 | 0.0 | -0.0 | -0.0 |
-1.9 | -1.9 | 4.7 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 13.0 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 13.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 0.0 | 13.0 |
Shear Modulus GV76 GPa |
Bulk Modulus KV390 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR390 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH390 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YScBe (mp-631471) | 0.0000 | 0.962 | 3 |
SrScBe (mp-631468) | 0.0000 | 1.368 | 3 |
IrPbBr (mp-631478) | 0.0000 | 1.446 | 3 |
CdIrRu (mp-631388) | 0.0000 | 0.697 | 3 |
VCoTe (mp-1008631) | 0.0000 | 0.244 | 3 |
Mn2Ge (mp-1008920) | 0.0000 | 0.245 | 2 |
Ti2Sn (mp-1008688) | 0.0000 | 0.601 | 2 |
Ca2Si (mp-1009733) | 0.0000 | 0.014 | 2 |
CoSi2 (mp-2379) | 0.0000 | 0.000 | 2 |
PuO2 (mp-906948) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv N |
Final Energy/Atom-8.2564 eV |
Corrected Energy-24.7691 eV
-24.7691 eV = -24.7691 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)