Final Magnetic Moment1.295 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.158 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. |
Density15.79 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*
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.001 | 35.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.006 | 113.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.014 | 273.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.018 | 63.8 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.033 | 312.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.044 | 120.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.055 | 63.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.061 | 63.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.075 | 106.4 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.097 | 205.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.107 | 87.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.111 | 148.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.143 | 107.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.148 | 156.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.155 | 63.8 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 0.158 | 234.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.159 | 113.5 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.173 | 110.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.197 | 139.6 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.205 | 241.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.209 | 241.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.228 | 244.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.235 | 180.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.236 | 205.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.236 | 107.3 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.244 | 170.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.259 | 163.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.270 | 132.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.273 | 195.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 0.288 | 139.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.294 | 63.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.299 | 136.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.301 | 219.8 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.308 | 155.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.316 | 165.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.324 | 224.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.343 | 78.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.344 | 35.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.347 | 68.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.356 | 87.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.363 | 229.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 0 1> | 0.386 | 229.2 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.408 | 201.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.423 | 48.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.428 | 63.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.438 | 35.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.442 | 193.0 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.448 | 214.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.453 | 170.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 0.462 | 55.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
574 | 55 | 175 | 0 | 0 | 0 |
55 | 574 | 175 | 0 | 0 | 0 |
175 | 175 | 442 | 0 | 0 | 0 |
0 | 0 | 0 | 215 | 0 | 0 |
0 | 0 | 0 | 0 | 215 | 0 |
0 | 0 | 0 | 0 | 0 | 125 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | 0.1 | -0.8 | 0 | 0 | 0 |
0.1 | 2 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 4.7 | 0 | 0 |
0 | 0 | 0 | 0 | 4.7 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Shear Modulus GV190 GPa |
Bulk Modulus KV267 GPa |
Shear Modulus GR175 GPa |
Bulk Modulus KR267 GPa |
Shear Modulus GVRH183 GPa |
Bulk Modulus KVRH267 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1064 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0552 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.1042 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0633 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0889 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1708 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3082 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3567 | 0.193 | 4 |
Co3Bi (mp-985280) | 0.0035 | 0.505 | 2 |
Na3Cr (mp-982378) | 0.0070 | 0.550 | 2 |
ScAg4 (mp-30354) | 0.0093 | 0.000 | 2 |
ZnNi3 (mp-971804) | 0.0090 | 0.013 | 2 |
Na3Sn (mp-864742) | 0.0036 | 0.026 | 2 |
Pr (mp-97) | 0.0803 | 0.008 | 1 |
Ce (mp-567332) | 0.0844 | 0.000 | 1 |
Sm (mp-21377) | 0.0734 | 0.010 | 1 |
Ca (mp-45) | 0.0695 | 0.001 | 1 |
Rb (mp-12628) | 0.0723 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ir |
Final Energy/Atom-9.1579 eV |
Corrected Energy-18.3158 eV
-18.3158 eV = -18.3158 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)