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 OrderingFM |
Formation Energy / Atom-2.223 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.203 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCr2O4 + Cr(Bi7O12)2 + LaCrO3 + La2CrO6 + ZnO |
Band Gap0.885 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 251.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 60.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 109.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 251.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 348.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 256.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 181.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 181.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 174.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 290.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 130.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 170.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 181.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 100.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 100.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 200.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 86.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 60.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 301.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 301.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 301.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 120.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 297.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 217.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 181.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 170.6 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 265.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 304.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 341.2 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 332.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 251.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 50.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 284.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 181.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 348.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 174.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 223.2 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 100.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 100.4 |
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 |
---|---|---|---|
CaSb2O5 (mvc-4397) | 0.6436 | 0.285 | 3 |
Ti2ZnO5 (mvc-14482) | 0.6122 | 0.172 | 3 |
K2Te4O9 (mp-29128) | 0.5388 | 0.000 | 3 |
CaMo2O5 (mvc-16558) | 0.6332 | 0.404 | 3 |
CaMo2O5 (mvc-4973) | 0.6291 | 0.281 | 3 |
PrZn(SbO3)2 (mvc-9352) | 0.6889 | 0.225 | 4 |
LiVOF3 (mp-765498) | 0.6493 | 0.071 | 4 |
LaCrCoO6 (mvc-10018) | 0.6979 | 0.180 | 4 |
TaZnBiO5 (mvc-7449) | 0.7014 | 0.117 | 4 |
ZnBiWO5 (mvc-7855) | 0.6785 | 0.137 | 4 |
Al4C3 (mp-743752) | 0.7389 | 0.585 | 2 |
CaLaMnNbO6 (mp-694885) | 0.6130 | 0.045 | 5 |
Y2BeAlBO7 (mp-686689) | 0.7380 | 0.278 | 5 |
Ca5Si2HO9F (mp-695314) | 0.7314 | 0.914 | 5 |
Ba2Tl2Zn2Sn3O10 (mvc-2762) | 0.7131 | 0.360 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: La Zn Cr_pv Bi O |
Final Energy/Atom-6.5430 eV |
Corrected Energy-143.1021 eV
Uncorrected energy = -130.8601 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -143.1021 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)