Final Magnetic Moment0.002 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-0.093 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. |
Density7.65 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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <1 1 0> | <1 0 1> | 0.013 | 122.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.023 | 93.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.025 | 301.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.030 | 167.7 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.032 | 134.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.032 | 216.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.034 | 268.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.035 | 134.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.041 | 70.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.041 | 114.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.045 | 134.1 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.047 | 210.4 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 0.049 | 150.9 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.055 | 115.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.055 | 120.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.056 | 116.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.060 | 95.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.064 | 153.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.075 | 133.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.077 | 100.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.078 | 210.4 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.081 | 301.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.091 | 216.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.093 | 93.5 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.096 | 301.8 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.101 | 233.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.102 | 301.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 0.102 | 120.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.105 | 33.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.107 | 234.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.107 | 133.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.110 | 33.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.110 | 234.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.113 | 33.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.114 | 271.6 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 0.114 | 163.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.115 | 234.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.118 | 114.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.122 | 163.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.126 | 154.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.133 | 234.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.138 | 133.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.156 | 134.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.165 | 229.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.166 | 163.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.166 | 214.9 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 0.177 | 163.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.178 | 214.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.188 | 140.3 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.195 | 90.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 127 | 71 | 0 | 0 | 0 |
127 | 203 | 86 | 0 | 0 | 0 |
71 | 86 | 259 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -4.1 | -0.5 | 0 | 0 | 0 |
-4.1 | 8.2 | -1.6 | 0 | 0 | 0 |
-0.5 | -1.6 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 29.4 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Shear Modulus GV54 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4682 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3327 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4235 | 0.193 | 4 |
SrMg2 (mp-1094316) | 0.1355 | 0.158 | 2 |
ZrAu3 (mp-1079681) | 0.1602 | 0.000 | 2 |
NbNi3 (mp-1451) | 0.1630 | 0.000 | 2 |
MgTi (mp-1094349) | 0.1714 | 0.245 | 2 |
Mg2Ti (mp-1094370) | 0.1714 | 0.214 | 2 |
Hg (mp-975272) | 0.3163 | 0.001 | 1 |
K (mp-972981) | 0.3556 | 0.008 | 1 |
Hg (mp-569360) | 0.3209 | 0.001 | 1 |
Eu (mp-1057315) | 0.3541 | 0.000 | 1 |
Pr (mp-1009594) | 0.3395 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv |
Final Energy/Atom-5.1415 eV |
Corrected Energy-41.1322 eV
-41.1322 eV = -41.1322 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)