Final Magnetic Moment0.006 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-1.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.190 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. |
Density6.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVN |
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 |
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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.000 | 88.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.001 | 88.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 216.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 153.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.002 | 88.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 72.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.004 | 216.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.004 | 216.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.004 | 153.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.004 | 153.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.008 | 216.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.011 | 264.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.011 | 206.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.015 | 206.3 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.019 | 206.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.019 | 272.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.025 | 136.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.032 | 206.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.042 | 216.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.047 | 153.1 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.063 | 168.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.069 | 153.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.069 | 216.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.074 | 153.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.077 | 306.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.078 | 72.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.095 | 96.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.098 | 136.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.101 | 264.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.106 | 216.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.112 | 153.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.114 | 88.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.116 | 153.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.138 | 216.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.144 | 117.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.153 | 221.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.154 | 340.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.159 | 289.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.160 | 88.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.163 | 153.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.166 | 216.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.170 | 221.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.180 | 153.1 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.186 | 216.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.188 | 216.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.189 | 323.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.203 | 85.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.204 | 153.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.207 | 136.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.207 | 88.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
654 | 151 | 151 | 0 | 0 | 0 |
151 | 654 | 151 | 0 | 0 | 0 |
151 | 151 | 654 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | 0 |
0 | 0 | 0 | 0 | 124 | 0 |
0 | 0 | 0 | 0 | 0 | 124 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.7 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 1.7 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0 |
0 | 0 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0 | 0 | 8.1 |
Shear Modulus GV175 GPa |
Bulk Modulus KV319 GPa |
Shear Modulus GR155 GPa |
Bulk Modulus KR319 GPa |
Shear Modulus GVRH165 GPa |
Bulk Modulus KVRH319 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv N |
Final Energy/Atom-9.6816 eV |
Corrected Energy-19.3632 eV
-19.3632 eV = -19.3632 eV (uncorrected energy)
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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)