Final Magnetic Moment0.001 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-0.293 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. |
Density8.95 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.005 | 108.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.008 | 217.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 0.021 | 283.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.022 | 212.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.029 | 283.2 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.029 | 174.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.029 | 333.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.046 | 333.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.048 | 151.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.069 | 256.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.079 | 261.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.080 | 93.2 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.089 | 191.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.090 | 191.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.090 | 223.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.096 | 319.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.105 | 77.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.107 | 320.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.112 | 43.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.115 | 155.2 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 0.116 | 320.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.118 | 174.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.121 | 87.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.124 | 232.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.129 | 310.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.145 | 65.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.148 | 242.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 0.149 | 283.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.153 | 186.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.154 | 151.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.155 | 163.2 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.157 | 95.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 0.167 | 204.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.176 | 151.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.177 | 130.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.178 | 151.6 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 0.182 | 320.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.191 | 310.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.192 | 333.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.199 | 320.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.206 | 213.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.207 | 29.2 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.207 | 174.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.216 | 65.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.219 | 213.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.222 | 329.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.223 | 155.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.229 | 93.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.234 | 326.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.236 | 242.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
328 | 150 | 149 | 0 | 0 | 0 |
150 | 372 | 128 | 0 | 0 | 0 |
149 | 128 | 344 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.2 | -1.4 | 0 | 0 | 0 |
-1.2 | 3.4 | -0.7 | 0 | 0 | 0 |
-1.4 | -0.7 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.4 |
Shear Modulus GV80 GPa |
Bulk Modulus KV211 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR211 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH211 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3750 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2271 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3513 | 0.193 | 4 |
TaNi3 (mp-891) | 0.0579 | 0.003 | 2 |
InAu3 (mp-569683) | 0.1299 | 0.000 | 2 |
Mg2Ti (mp-1094370) | 0.0947 | 0.214 | 2 |
MgSb2 (mp-1094545) | 0.1210 | 0.240 | 2 |
LiMg (mp-1094575) | 0.1211 | 0.024 | 2 |
K (mp-972981) | 0.2700 | 0.008 | 1 |
Hg (mp-569360) | 0.2918 | 0.001 | 1 |
Y (mp-1059189) | 0.2768 | 0.003 | 1 |
Eu (mp-1057315) | 0.2889 | 0.000 | 1 |
Pr (mp-1009594) | 0.2754 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ni_pv |
Final Energy/Atom-7.1530 eV |
Corrected Energy-57.2244 eV
-57.2244 eV = -57.2244 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)