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-1.397 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2O3 + RhO2 + As2O5 |
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 MauguinI41md [109] |
HallI 4bw 2 |
Point Group4mm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 124.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 273.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 110.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 273.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 351.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 57.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 285.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 171.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 331.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 312.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 276.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 312.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 285.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 57.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 156.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 165.8 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 138.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 276.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 342.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 331.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 110.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 208.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 221.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 166.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 351.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 165.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 78.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 41.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 55.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 207.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 39.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 57.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 166.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 156.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 273.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 114.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 208.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2O3F (mp-780038) | 0.2161 | 0.081 | 3 |
LiVF4 (mp-780539) | 0.2125 | 0.109 | 3 |
VRhO4 (mp-774003) | 0.2095 | 0.044 | 3 |
LiAg2F6 (mp-753881) | 0.2090 | 0.042 | 3 |
Co(BiO3)2 (mp-769756) | 0.2081 | 0.017 | 3 |
LiV3(OF3)2 (mp-868491) | 0.2182 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.2510 | 0.244 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2283 | 0.022 | 4 |
AlCr(WO4)2 (mvc-684) | 0.2416 | 0.046 | 4 |
TiAl(WO4)2 (mvc-634) | 0.2486 | 0.073 | 4 |
WO2 (mvc-6930) | 0.2365 | 0.030 | 2 |
MoO2 (mp-566458) | 0.2320 | 0.000 | 2 |
CeSe2 (mp-1080327) | 0.2366 | 0.124 | 2 |
CeSe2 (mp-1080630) | 0.2282 | 0.129 | 2 |
WO2 (mp-19372) | 0.2280 | 0.030 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Rh_pv O |
Final Energy/Atom-6.2312 eV |
Corrected Energy-80.3925 eV
-80.3925 eV = -74.7741 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)