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 / Atom0.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.784 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Cu |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 102.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 294.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 238.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 249.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 194.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 138.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 294.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 255.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 157.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 157.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 238.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 136.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 170.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 111.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 294.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 111.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 333.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 157.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 314.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 238.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 305.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 157.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 222.0 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 194.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 136.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 249.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 238.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 137.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 98.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 249.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 314.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 117.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 136.0 |
MoS2 (mp-1434) | <1 1 0> | <1 1 1> | 238.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 170.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 249.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 249.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 238.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 294.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 194 | 194 | 0 | 0 | 0 |
194 | 231 | 194 | 0 | 0 | 0 |
194 | 194 | 231 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.6 | -8.5 | -8.5 | 0 | 0 | 0 |
-8.5 | 18.6 | -8.5 | 0 | 0 | 0 |
-8.5 | -8.5 | 18.6 | 0 | 0 | 0 |
0 | 0 | 0 | 27.8 | 0 | 0 |
0 | 0 | 0 | 0 | 27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 27.8 |
Shear Modulus GV29 GPa |
Bulk Modulus KV206 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR206 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH206 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.129 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.287 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.114 | 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 | 0.036 | 4 |
TiN (mp-998908) | 0.0000 | 0.302 | 2 |
VN (mp-1001826) | 0.0000 | 0.325 | 2 |
TaN (mp-1009833) | 0.0000 | 0.492 | 2 |
HfC (mp-1002124) | 0.0000 | 0.641 | 2 |
AgBr (mp-866291) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.881 | 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: Cu_pv N |
Final Energy/Atom-5.2414 eV |
Corrected Energy-10.4827 eV
-10.4827 eV = -10.4827 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)