Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.557 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC + Tc |
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 |
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) | <1 0 0> | <1 0 0> | 236.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 300.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 121.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 260.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 279.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 148.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 91.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 260.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 242.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 273.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 85.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 91.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 111.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 260.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 242.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 365.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 242.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 303.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 212.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 334.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 148.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 148.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 343.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 273.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 279.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 91.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 242.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 182.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 279.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 334.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 185.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 322.1 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 121.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 128.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 279.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 85.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 242.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 107.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 128.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 151.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 242.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 182.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 151.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 214.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
293 | 210 | 210 | 0 | 0 | 0 |
210 | 293 | 210 | 0 | 0 | 0 |
210 | 210 | 293 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -3.5 | -3.5 | 0 | 0 | 0 |
-3.5 | 8.5 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 21.3 | 0 | 0 |
0 | 0 | 0 | 0 | 21.3 | 0 |
0 | 0 | 0 | 0 | 0 | 21.3 |
Shear Modulus GV45 GPa |
Bulk Modulus KV237 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR237 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH237 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
PdC (mp-1009538) | 0.0000 | 1.213 | 2 |
MgAl (mp-1038818) | 0.0000 | 0.913 | 2 |
CaSe (mp-1008223) | 0.0000 | 0.258 | 2 |
AgN (mp-1009766) | 0.0000 | 1.538 | 2 |
MgGa (mp-1094654) | 0.0000 | 0.685 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv C |
Final Energy/Atom-9.2366 eV |
Corrected Energy-18.4732 eV
Uncorrected energy = -18.4732 eV
Corrected energy = -18.4732 eV
|
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)