Final Magnetic Moment0.004 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-0.760 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. |
Density9.13 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 154.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 154.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 154.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 350.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 53.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 278.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 175.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 214.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 216.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 247.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 340.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 306.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 218.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 154.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 175.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 214.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 131.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 309.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 278.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 160.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 154.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 216.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 306.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 306.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 218.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 262.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 154.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 247.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 175.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 214.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 278.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 278.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 262.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 214.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 154.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 154.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
462 | 121 | 121 | 0 | 0 | 0 |
121 | 462 | 121 | 0 | 0 | 0 |
121 | 121 | 462 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.4 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Shear Modulus GV98 GPa |
Bulk Modulus KV235 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR235 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH235 GPa |
Elastic Anisotropy2.04 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgAgAs (mp-3477) | 0.0000 | 0.170 | 3 |
VSbRu (mp-31455) | 0.0000 | 0.025 | 3 |
TaCoSb (mp-31459) | 0.0000 | 0.097 | 3 |
ErSbPd (mp-11836) | 0.0000 | 0.000 | 3 |
BeAlB (mp-4262) | 0.0000 | 0.000 | 3 |
PbO2 (mp-20158) | 0.0000 | 0.107 | 2 |
PrH2 (mp-24095) | 0.0000 | 0.000 | 2 |
Be2B (mp-1432) | 0.0000 | 0.055 | 2 |
In2Pt (mp-22682) | 0.0000 | 0.000 | 2 |
VH2 (mp-24728) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Rh_pv |
Final Energy/Atom-7.4573 eV |
Corrected Energy-22.3718 eV
-22.3718 eV = -22.3718 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)