Final Magnetic Moment0.001 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-0.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.444 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. |
Density7.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiAsRh |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 251.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 251.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 301.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 201.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 177.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 213.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 319.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 284.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 251.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 319.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 307.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 284.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 319.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 201.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 246.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 177.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 307.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 284.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 301.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 307.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 177.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 50.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 355.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 319.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 248.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 246.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 142.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 201.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 301.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 307.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 213.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 184.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 177.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 284.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 134 | 134 | 0 | 0 | 0 |
134 | 86 | 134 | 0 | 0 | 0 |
134 | 134 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-13.1 | 7.9 | 7.9 | 0 | 0 | 0 |
7.9 | -13.1 | 7.9 | 0 | 0 | 0 |
7.9 | 7.9 | -13.1 | 0 | 0 | 0 |
0 | 0 | 0 | 796.1 | 0 | 0 |
0 | 0 | 0 | 0 | 796.1 | 0 |
0 | 0 | 0 | 0 | 0 | 796.1 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH-3 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy-25.20 |
Poisson's Ratio0.51 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlVNi (mp-961650) | 0.0000 | 0.815 | 3 |
UNiSn (mp-672385) | 0.0000 | 0.964 | 3 |
PPbW (mp-631533) | 0.0000 | 2.128 | 3 |
NbCrW (mp-631452) | 0.0000 | 1.042 | 3 |
ScNiP (mp-961675) | 0.0000 | 0.169 | 3 |
BaCl2 (mp-568662) | 0.0000 | 0.000 | 2 |
CeH2 (mp-505569) | 0.0000 | 0.000 | 2 |
EuF2 (mp-504731) | 0.0000 | 0.000 | 2 |
Mg2Si (mp-1367) | 0.0000 | 0.000 | 2 |
Cu2S (mp-12087) | 0.0000 | 0.094 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv As Rh_pv |
Final Energy/Atom-7.0723 eV |
Corrected Energy-21.2168 eV
-21.2168 eV = -21.2168 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)