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-0.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density13.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3Os2 + Os |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.001 | 45.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.002 | 197.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.002 | 113.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.004 | 227.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.004 | 111.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.004 | 78.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.012 | 15.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.012 | 197.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.016 | 111.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.017 | 271.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.019 | 43.8 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.025 | 227.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.026 | 37.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.029 | 254.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.035 | 43.8 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.041 | 227.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.055 | 254.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.057 | 111.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.059 | 24.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.060 | 43.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.064 | 17.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.066 | 198.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.066 | 113.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.069 | 272.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.071 | 306.5 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.076 | 106.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.081 | 227.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.107 | 136.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.111 | 131.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.111 | 332.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.112 | 182.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.113 | 272.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.115 | 148.6 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.122 | 99.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.134 | 183.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.140 | 15.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.151 | 218.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.168 | 136.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.170 | 60.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.171 | 161.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.172 | 218.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.172 | 257.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.175 | 86.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.180 | 254.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.185 | 24.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.195 | 136.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.199 | 43.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.201 | 17.5 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.208 | 227.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.216 | 60.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
570 | 158 | 158 | 0 | 0 | 0 |
158 | 570 | 158 | 0 | 0 | 0 |
158 | 158 | 570 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV139 GPa |
Bulk Modulus KV295 GPa |
Shear Modulus GR121 GPa |
Bulk Modulus KR295 GPa |
Shear Modulus GVRH130 GPa |
Bulk Modulus KVRH295 GPa |
Elastic Anisotropy0.76 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Os_pv |
Final Energy/Atom-8.6632 eV |
Corrected Energy-17.3263 eV
-17.3263 eV = -17.3263 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)