Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.776 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaLaFeSbO6 |
Band Gap1.977 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.005 | 257.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.009 | 32.1 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 0.010 | 186.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.014 | 160.7 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.014 | 221.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.015 | 56.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 0.015 | 46.6 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 0.020 | 139.8 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.021 | 225.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.022 | 353.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.024 | 353.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.026 | 96.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 0.026 | 46.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.026 | 96.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.027 | 321.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.029 | 192.8 |
SiC (mp-8062) | <1 0 0> | <1 1 -1> | 0.034 | 324.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.042 | 72.3 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 0.044 | 46.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 0.045 | 279.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 0.045 | 259.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 0.047 | 259.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.054 | 169.4 |
Cu (mp-30) | <1 0 0> | <1 1 -1> | 0.056 | 64.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 0.058 | 46.6 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.060 | 182.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.060 | 32.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.062 | 128.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 0.064 | 324.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 -1> | 0.066 | 64.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.074 | 135.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.079 | 96.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 0.079 | 46.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.080 | 160.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.083 | 56.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.084 | 289.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 0.086 | 139.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.091 | 46.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 0.092 | 276.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 0.092 | 139.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.103 | 160.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.104 | 160.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.105 | 93.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.106 | 315.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.107 | 96.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.109 | 225.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.110 | 128.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.114 | 55.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.122 | 128.5 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 0.122 | 194.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrBiO3 (mp-29164) | 0.1944 | 0.000 | 3 |
AlTlO3 (mp-768539) | 0.2178 | 0.075 | 3 |
CaMoO3 (mvc-16572) | 0.2328 | 0.134 | 3 |
NdMnO3 (mp-565535) | 0.2305 | 0.287 | 3 |
VCdO3 (mp-25131) | 0.2301 | 0.074 | 3 |
Ca2VWO6 (mvc-5055) | 0.1582 | 0.027 | 4 |
Ca2MoWO6 (mvc-4994) | 0.1693 | 0.065 | 4 |
La2MnVO6 (mp-565856) | 0.1739 | 0.046 | 4 |
Ca2CoWO6 (mvc-10897) | 0.1748 | 0.000 | 4 |
Sr2NdBiO6 (mp-23093) | 0.1738 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6195 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6255 | 0.038 | 2 |
Te2Ir (mp-569322) | 0.6884 | 0.012 | 2 |
Al2O3 (mp-642363) | 0.6547 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.6295 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.1675 | 0.006 | 5 |
SrLaMnSbO6 (mp-743873) | 0.1723 | 0.017 | 5 |
CaLaFeSnO6 (mvc-8991) | 0.1763 | 0.025 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1561 | 0.000 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1223 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv La Fe_pv Sb O |
Final Energy/Atom-7.0030 eV |
Corrected Energy-305.6317 eV
Uncorrected energy = -280.1197 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -305.6317 eV
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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)