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-0.931 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. |
Density13.21 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.001 | 131.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 0.005 | 211.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.017 | 131.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.032 | 131.9 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.039 | 52.8 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.074 | 264.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.087 | 162.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.088 | 61.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.111 | 306.8 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 0.115 | 105.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.116 | 306.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.125 | 217.5 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.125 | 197.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.128 | 197.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.132 | 362.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.137 | 217.5 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.145 | 263.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.152 | 72.5 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.161 | 188.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.164 | 72.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.168 | 131.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.169 | 193.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.178 | 306.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.181 | 217.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.184 | 329.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.185 | 306.8 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.193 | 329.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.197 | 96.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.208 | 197.8 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.211 | 329.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.221 | 154.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.228 | 306.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.230 | 290.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 0.233 | 264.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.237 | 169.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.256 | 231.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.268 | 193.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.276 | 314.2 |
Al2O3 (mp-1143) | <1 1 0> | <0 0 1> | 0.289 | 217.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.292 | 290.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.294 | 235.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.294 | 120.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.330 | 241.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.337 | 193.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.337 | 169.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.339 | 77.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.339 | 217.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.344 | 306.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.344 | 197.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.346 | 231.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
300 | 126 | 147 | 0 | 0 | 0 |
126 | 298 | 170 | 0 | 0 | 0 |
147 | 170 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -0.8 | -2.1 | 0 | 0 | 0 |
-0.8 | 5.4 | -3 | 0 | 0 | 0 |
-2.1 | -3 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.5 | 0 | 0 |
0 | 0 | 0 | 0 | 12.9 | 0 |
0 | 0 | 0 | 0 | 0 | 20.9 |
Shear Modulus GV69 GPa |
Bulk Modulus KV194 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3(RuO3)2 (mp-675354) | 0.6694 | 0.368 | 3 |
U6Fe16Si7 (mp-642279) | 0.7448 | 0.011 | 3 |
K2Mg5Sn3 (mp-1087476) | 0.7435 | 0.000 | 3 |
Ti3Rh5 (mp-17413) | 0.2045 | 0.000 | 2 |
Ga2Pd5 (mp-405) | 0.7235 | 0.000 | 2 |
Al3Pd5 (mp-16523) | 0.3207 | 0.000 | 2 |
Ga3Pd5 (mp-2408) | 0.4317 | 0.013 | 2 |
Sr2Mg (mp-1094288) | 0.7122 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Rh_pv |
Final Energy/Atom-9.2520 eV |
Corrected Energy-148.0314 eV
Uncorrected energy = -148.0314 eV
Corrected energy = -148.0314 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)