Final Magnetic Moment0.003 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-0.379 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. |
Density9.18 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 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 312.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 312.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 108.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 312.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 88.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 312.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 312.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 312.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 312.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 250.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 265.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 312.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 265.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 312.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 312.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 176.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 312.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 187.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 176.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 312.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 108.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 250.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 312.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 312.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 88.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 187.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 62.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 312.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 250.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 312.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 62.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 88.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 312.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 312.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 88.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 187.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 62.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 62.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 176.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 312.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 187.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 40 | 40 | 0 | 0 | 0 |
40 | 67 | 40 | 0 | 0 | 0 |
40 | 40 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.7 | -9.9 | -9.9 | 0 | 0 | 0 |
-9.9 | 26.7 | -9.9 | 0 | 0 | 0 |
-9.9 | -9.9 | 26.7 | 0 | 0 | 0 |
0 | 0 | 0 | 47.5 | 0 | 0 |
0 | 0 | 0 | 0 | 47.5 | 0 |
0 | 0 | 0 | 0 | 0 | 47.5 |
Shear Modulus GV18 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYRh2 (mp-979917) | 0.0000 | 0.008 | 3 |
Zn2PtRh (mp-977427) | 0.0000 | 0.000 | 3 |
BaBe2Te (mp-631532) | 0.0000 | 1.419 | 3 |
HoErPd2 (mp-976343) | 0.0000 | 0.019 | 3 |
NaInAg2 (mp-976326) | 0.0000 | 0.016 | 3 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
AcF3 (mp-977360) | 0.0000 | 0.005 | 2 |
HoMg3 (mp-866172) | 0.0000 | 0.000 | 2 |
NbNi3 (mp-999378) | 0.0000 | 0.172 | 2 |
Cr3Ni (mp-1008275) | 0.0000 | 0.176 | 2 |
CeH3 (mp-1008376) | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac Si Hg |
Final Energy/Atom-3.8716 eV |
Corrected Energy-15.4863 eV
-15.4863 eV = -15.4863 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)