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-0.869 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. |
Density6.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.192 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 128.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 311.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 207.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 148.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 337.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 296.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 225.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 259.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 311.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 222.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 256.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 337.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 337.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 225.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 51.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 259.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 296.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 148.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 337.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 260.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 148.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 207.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 166.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 296.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 187.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 195.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 259.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 265.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 320.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 320.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 225.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 65.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 337.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 337.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 259.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 150.2 |
Al (mp-134) | <1 0 0> | <1 1 0> | 148.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 65.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 166.3 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
26.30 | 0.00 | 0.00 |
0.00 | 23.58 | 0.00 |
0.00 | 0.00 | 25.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
28.23 | 0.00 | 0.00 |
0.00 | 26.07 | 0.00 |
0.00 | 0.00 | 27.02 |
Polycrystalline dielectric constant
εpoly∞
25.08
|
Polycrystalline dielectric constant
εpoly
27.11
|
Refractive Index n5.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbSmO3 (mp-752596) | 0.2276 | 0.146 | 3 |
Gd3YO6 (mp-752434) | 0.3326 | 0.022 | 3 |
SmYO3 (mp-755685) | 0.2757 | 0.064 | 3 |
NiSnO3 (mp-770398) | 0.3392 | 0.026 | 3 |
NaCdF3 (mp-4360) | 0.3285 | 0.000 | 3 |
Mg2VWO6 (mvc-5881) | 0.3739 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.4197 | 0.031 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4025 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4214 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.3825 | 0.000 | 4 |
Cr2O3 (mp-776526) | 0.0441 | 0.047 | 2 |
Fe2O3 (mp-542309) | 0.1513 | 0.131 | 2 |
Rh2O3 (mp-1716) | 0.1126 | 0.023 | 2 |
Al2O3 (mp-1938) | 0.1611 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.1684 | 0.032 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7236 | 0.264 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5867 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7026 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6595 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7056 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv S |
Final Energy/Atom-5.8880 eV |
Corrected Energy-125.7213 eV
-125.7213 eV = -117.7598 eV (uncorrected energy) - 7.9615 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)