Final Magnetic Moment10.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(FeO2)2 + CaO |
Band Gap0.868 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 344.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 88.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 264.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 89.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 89.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 344.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 250.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 88.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 247.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 344.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 82.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 264.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 94.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 176.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 88.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 164.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 89.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 344.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 179.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 282.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 264.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 89.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 219.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 264.5 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 235.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 235.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 282.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 247.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 344.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 264.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 264.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 282.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 282.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 95 | 84 | 0 | 0 | 0 |
95 | 185 | 87 | 0 | 0 | 0 |
84 | 87 | 192 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.6 | -1.8 | 0 | 0 | 0 |
-2.6 | 7.9 | -2.4 | 0 | 0 | 0 |
-1.8 | -2.4 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 20.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Shear Modulus GV55 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3Co3O8 (mp-772383) | 0.3867 | 0.092 | 3 |
Sm2Ni2O5 (mp-1099625) | 0.4213 | 0.136 | 3 |
Ca2In2O5 (mp-769778) | 0.4201 | 0.057 | 3 |
Ba2La2O5 (mp-768263) | 0.3043 | 0.052 | 3 |
La2Mn2O5 (mp-1099627) | 0.4504 | 0.097 | 3 |
Ca2MnFeO5 (mp-619355) | 0.2620 | 0.008 | 4 |
Ca4YFe5O13 (mp-650518) | 0.4015 | 0.021 | 4 |
Li5VP2O9 (mp-645938) | 0.4936 | 0.068 | 4 |
Ca2GaFeO5 (mvc-16585) | 0.3854 | 0.000 | 4 |
Ca2MnFeO5 (mvc-16540) | 0.4139 | 0.008 | 4 |
Tl4S3 (mp-2753) | 0.7079 | 0.008 | 2 |
La7SmMn6(FeO10)2 (mp-1076797) | 0.5417 | 0.091 | 5 |
La7SmMn4(FeO5)4 (mp-1076172) | 0.5450 | 0.076 | 5 |
La7SmMn2(Fe3O10)2 (mp-1076418) | 0.5623 | 0.075 | 5 |
La7SmMn7FeO20 (mp-1099704) | 0.5132 | 0.097 | 5 |
La7SmMn5Fe3O20 (mp-1099861) | 0.5389 | 0.084 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: O Ca_sv Fe_pv |
Final Energy/Atom-6.6068 eV |
Corrected Energy-273.7532 eV
-273.7532 eV = -237.8434 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 14.0458 eV (MP Anion Correction)
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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)