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 / Atom-0.519 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. |
Density12.52 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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 0 0> | 186.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 64.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 186.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 298.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 298.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 52.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 335.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 316.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 263.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 322.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 298.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 193.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 149.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 186.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 258.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 335.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 263.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 298.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 223.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 263.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 186.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 260.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 64.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 260.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 186.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 193.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 186.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 158.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 316.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
238 | 170 | 170 | 0 | 0 | 0 |
170 | 238 | 170 | 0 | 0 | 0 |
170 | 170 | 238 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -4.3 | -4.3 | 0 | 0 | 0 |
-4.3 | 10.4 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV71 GPa |
Bulk Modulus KV193 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR193 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH193 GPa |
Elastic Anisotropy1.38 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ac2SiHg (mp-983586) | 0.0000 | 0.000 | 3 |
DyYRh2 (mp-979917) | 0.0000 | 0.000 | 3 |
BaBe2Te (mp-631532) | 0.0000 | 1.418 | 3 |
HoErPd2 (mp-976343) | 0.0000 | 0.019 | 3 |
NaInAg2 (mp-976326) | 0.0000 | 0.015 | 3 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
AcF3 (mp-977360) | 0.0000 | 0.005 | 2 |
HoMg3 (mp-866172) | 0.0000 | 0.000 | 2 |
NbNi3 (mp-999378) | 0.0000 | 0.172 | 2 |
Cr3Ni (mp-1008275) | 0.0000 | 0.247 | 2 |
CeH3 (mp-1008376) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Pt Rh_pv |
Final Energy/Atom-4.5012 eV |
Corrected Energy-18.0050 eV
Uncorrected energy = -18.0050 eV
Corrected energy = -18.0050 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)