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-2.260 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. |
Density8.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.425 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 182.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 116.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 322.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 322.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 204.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 209.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 193.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 209.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 204.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 205.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 116.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 136.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 186.2 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 273.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 279.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 227.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 209.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 322.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 255.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 273.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 153.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 279.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 349.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 205.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 116.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 209.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 204.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 139.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 306.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 349.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 46.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 232.7 |
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 |
---|---|---|---|
Ni3OF5 (mp-764910) | 0.1062 | 0.069 | 3 |
LiCu5F12 (mp-753031) | 0.1110 | 0.000 | 3 |
LiV2F6 (mp-559701) | 0.1136 | 0.000 | 3 |
TaAlO4 (mp-675172) | 0.0918 | 0.080 | 3 |
V2O3F (mp-849388) | 0.1150 | 0.092 | 3 |
Ta2CrNO5 (mp-782717) | 0.1558 | 0.075 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1696 | 0.014 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1952 | 0.044 | 4 |
Ta2CrNO5 (mp-849666) | 0.1818 | 0.084 | 4 |
Ta2CrNO5 (mp-849504) | 0.1651 | 0.072 | 4 |
PbCl2 (mp-862871) | 0.1401 | 0.000 | 2 |
YbCl2 (mp-865716) | 0.1395 | 0.000 | 2 |
TiO2 (mvc-6590) | 0.1436 | 0.038 | 2 |
RhCl2 (mp-867259) | 0.1373 | 0.192 | 2 |
SiO2 (mp-6947) | 0.1400 | 0.196 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Rh_pv O |
Final Energy/Atom-7.9648 eV |
Corrected Energy-151.7944 eV
-151.7944 eV = -143.3670 eV (uncorrected energy) - 8.4275 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)