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-0.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiP2 |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 171.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 228.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 228.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 285.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 164.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 232.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 263.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 263.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 296.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 230.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 326.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 228.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 279.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 186.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 228.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 228.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 171.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 164.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 230.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 228.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 186.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 326.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 98.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 186.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 326.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 41 | 41 | 0 | 0 | 0 |
41 | 172 | 41 | 0 | 0 | 0 |
41 | 41 | 172 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 6.4 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV77 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.2807 | 0.019 | 3 |
NiAsS (mp-3830) | 0.3040 | 0.000 | 3 |
NiPS (mp-505820) | 0.1686 | 0.000 | 3 |
AsPdS (mp-10848) | 0.1180 | 0.000 | 3 |
AsPdSe (mp-10849) | 0.2496 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.6415 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.6055 | 0.203 | 4 |
LiCrSiO4 (mp-765908) | 0.6385 | 0.054 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.6372 | 0.044 | 4 |
CuAsPtS2 (mp-1078511) | 0.5777 | 0.000 | 4 |
P2Pt (mp-730) | 0.0352 | 0.000 | 2 |
RhS2 (mp-22555) | 0.0050 | 0.000 | 2 |
CoS2 (mp-2070) | 0.1018 | 0.000 | 2 |
CuSe2 (mp-2280) | 0.0766 | 0.009 | 2 |
NiS2 (mp-2282) | 0.0684 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si P |
Final Energy/Atom-5.5270 eV |
Corrected Energy-66.3235 eV
-66.3235 eV = -66.3235 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)