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-0.754 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. |
Density8.32 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*
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.000 | 80.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.005 | 35.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.006 | 97.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.012 | 228.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.025 | 115.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.035 | 161.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.038 | 161.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.047 | 71.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.051 | 84.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.068 | 168.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.072 | 90.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.073 | 44.5 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.081 | 168.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.083 | 191.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.083 | 191.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.083 | 272.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.085 | 121.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.089 | 177.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.094 | 213.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.095 | 312.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.100 | 44.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.102 | 161.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.104 | 256.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.109 | 131.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.110 | 115.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.114 | 28.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.115 | 90.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.117 | 134.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.125 | 44.5 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.130 | 313.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.132 | 282.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.133 | 215.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.137 | 160.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.139 | 174.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.144 | 191.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.144 | 211.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.146 | 211.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.146 | 124.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.154 | 70.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.166 | 252.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 0.166 | 228.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.167 | 35.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.167 | 252.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.168 | 80.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.180 | 128.4 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.181 | 80.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.188 | 228.6 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.201 | 50.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.209 | 128.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.209 | 272.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 142 | 162 | 0 | 0 | 0 |
142 | 259 | 162 | 0 | 0 | 0 |
162 | 162 | 255 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.7 | -3.3 | 0 | 0 | 0 |
-1.7 | 6.8 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 21.7 |
Shear Modulus GV50 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR189 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.4811 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.2888 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.5807 | 0.000 | 3 |
MnGaNi2 (mp-601285) | 0.6896 | 0.000 | 3 |
Na3Pt (mp-982871) | 0.0225 | 0.082 | 2 |
Yb3Os (mp-980021) | 0.0445 | 0.240 | 2 |
Hf2Hg (mp-1018154) | 0.0729 | 0.000 | 2 |
EuIn (mp-1058490) | 0.0113 | 0.000 | 2 |
NbRu (mp-432) | 0.0778 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Rh_pv |
Final Energy/Atom-8.3713 eV |
Corrected Energy-16.7425 eV
-16.7425 eV = -16.7425 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)