Final Magnetic Moment0.005 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-0.414 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. |
Density10.11 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.001 | 33.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.007 | 55.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.010 | 89.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.013 | 33.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.022 | 89.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.026 | 55.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.031 | 205.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.032 | 139.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.033 | 232.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.033 | 16.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.040 | 199.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.044 | 33.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.046 | 156.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.046 | 126.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.047 | 66.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.050 | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.053 | 156.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.056 | 94.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.056 | 279.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.065 | 139.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.066 | 264.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.067 | 89.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.067 | 47.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.070 | 174.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.072 | 178.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.072 | 89.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.080 | 279.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.080 | 156.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.081 | 284.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.085 | 157.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.087 | 174.2 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 0> | 0.099 | 252.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.105 | 157.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.108 | 207.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.110 | 126.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.121 | 139.1 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.125 | 139.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.128 | 284.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.135 | 156.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.137 | 139.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.150 | 132.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.153 | 279.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.159 | 249.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.167 | 99.5 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.170 | 156.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.171 | 153.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.173 | 139.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.178 | 142.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.190 | 252.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.196 | 142.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
357 | 123 | 166 | 0 | 0 | 0 |
123 | 357 | 166 | 0 | 0 | 0 |
166 | 166 | 357 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.6 | -1.4 | 0 | 0 | 0 |
-0.6 | 3.7 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 33.1 |
Shear Modulus GV89 GPa |
Bulk Modulus KV220 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR219 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH220 GPa |
Elastic Anisotropy1.43 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0997 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0366 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1920 | 0.000 | 3 |
MnGaNi2 (mp-1066921) | 0.1890 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0023 | 0.227 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1976 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2840 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3378 | 0.193 | 4 |
SnRh3 (mp-978974) | 0.0288 | 0.013 | 2 |
SiRh3 (mp-978552) | 0.0240 | 0.190 | 2 |
Rb3Ti (mp-974795) | 0.0024 | 0.900 | 2 |
NbIr (mp-1359) | 0.0256 | 0.000 | 2 |
TiHg (mp-1526) | 0.0024 | 0.059 | 2 |
Ce (mp-567332) | 0.1723 | 0.000 | 1 |
Pr (mp-567630) | 0.1173 | 0.008 | 1 |
Sc (mp-1055932) | 0.1509 | 0.052 | 1 |
Ca (mp-45) | 0.0674 | 0.001 | 1 |
Rb (mp-12628) | 0.2020 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Rh_pv |
Final Energy/Atom-9.1341 eV |
Corrected Energy-18.2682 eV
-18.2682 eV = -18.2682 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)