Final Magnetic Moment0.002 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-0.228 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. |
Density5.95 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 298.9 |
C (mp-48) | <1 0 1> | <1 1 1> | 298.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 302.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 74.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 305.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 305.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 183.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 244.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 122.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 258.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 172.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 183.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 224.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 345.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 244.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 43.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 74.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 345.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 172.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 183.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 224.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 183.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 172.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 244.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 244.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 305.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 74.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 298.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 224.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 302.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 244.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 224.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 345.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 215.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 183.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 244.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 302.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 183.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 244.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 61.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 74.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 74.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 244.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 73 | 73 | 0 | 0 | 0 |
73 | 82 | 73 | 0 | 0 | 0 |
73 | 73 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
80.2 | -37.9 | -37.9 | 0 | 0 | 0 |
-37.9 | 80.2 | -37.9 | 0 | 0 | 0 |
-37.9 | -37.9 | 80.2 | 0 | 0 | 0 |
0 | 0 | 0 | 27.2 | 0 | 0 |
0 | 0 | 0 | 0 | 27.2 | 0 |
0 | 0 | 0 | 0 | 0 | 27.2 |
Shear Modulus GV24 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy8.15 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaScIr (mp-631492) | 0.0000 | 1.607 | 3 |
SrZrZn (mp-631390) | 0.0000 | 1.075 | 3 |
ReOsRu (mp-631354) | 0.0000 | 0.779 | 3 |
LiTiRe (mp-631319) | 0.0000 | 1.311 | 3 |
TaFeSb (mp-631267) | 0.0000 | 0.687 | 3 |
CrN2 (mp-1014264) | 0.0000 | 0.916 | 2 |
ThH2 (mp-1008734) | 0.0000 | 0.009 | 2 |
TcN2 (mp-1062817) | 0.0000 | 0.720 | 2 |
NpN2 (mp-1008833) | 0.0000 | 0.000 | 2 |
TiO2 (mp-1008677) | 0.0000 | 0.302 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ag Sb |
Final Energy/Atom-3.0820 eV |
Corrected Energy-9.2459 eV
-9.2459 eV = -9.2459 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)