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 / Atom0.565 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.565 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. |
Density13.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Ir |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 213.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 237.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 323.8 |
C (mp-48) | <1 1 0> | <1 1 1> | 299.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 302.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 122.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 122.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 112.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 274.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 261.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 244.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 280.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 122.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 149.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 172.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 91.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 335.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 261.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 149.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 244.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 274.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 43.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 215.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 186.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 91.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 335.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 261.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 172.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 91.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 86.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 91.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 112.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 172.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 244.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 366.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 244.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 305.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 152.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 213.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 335.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 213.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 107.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 183.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
313 | 240 | 240 | 0 | 0 | 0 |
240 | 313 | 240 | 0 | 0 | 0 |
240 | 240 | 313 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -4.2 | -4.2 | 0 | 0 | 0 |
-4.2 | 9.6 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV51 GPa |
Bulk Modulus KV265 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR265 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH265 GPa |
Elastic Anisotropy0.33 |
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 |
TcB (mp-1002184) | 0.0000 | 1.106 | 2 |
RhC (mp-1009696) | 0.0000 | 0.553 | 2 |
IrC (mp-1001789) | 0.0000 | 0.531 | 2 |
ZnN (mp-999485) | 0.0000 | 0.461 | 2 |
PtC (mp-1018164) | 0.0000 | 0.910 | 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: Ir N |
Final Energy/Atom-7.8307 eV |
Corrected Energy-15.6614 eV
-15.6614 eV = -15.6614 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)