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-1.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + CO2 + H2O + C |
Band Gap2.512 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group1 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 332.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 110.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 276.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 332.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 283.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 137.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 189.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 221.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 335.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 205.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 137.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 166.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 166.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 55.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 166.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 137.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 55.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 137.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 55.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 283.5 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 279.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 205.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 276.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 221.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 332.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 332.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 332.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 111.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 283.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 205.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 221.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 221.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 332.2 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 223.8 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 283.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 205.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 166.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 137.0 |
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 |
---|---|---|---|
V(CO3)2 (mp-762249) | 0.6329 | 0.048 | 3 |
H5IO6 (mp-27773) | 0.5437 | 0.016 | 3 |
H5IO6 (mp-625174) | 0.5250 | 0.022 | 3 |
H5IO6 (mp-625890) | 0.6459 | 0.046 | 3 |
Mg(NO3)2 (mp-1020058) | 0.6482 | 0.000 | 3 |
MnH6(OF)3 (mp-735521) | 0.4820 | 0.113 | 4 |
MgH12(NO6)2 (mp-734042) | 0.3833 | 0.000 | 4 |
CoH4(CO3)2 (mp-25492) | 0.1557 | 0.028 | 4 |
MnH4(CO3)2 (mp-25540) | 0.0575 | 0.039 | 4 |
ZnH4(CO3)2 (mp-24714) | 0.1261 | 0.026 | 4 |
W3O8 (mvc-788) | 0.7474 | 0.137 | 2 |
MgSiH12(OF)6 (mp-759312) | 0.5012 | 0.005 | 5 |
FeSnH12(OF)6 (mp-541314) | 0.5211 | 0.000 | 5 |
MgGeH12(OF)6 (mp-541747) | 0.4588 | 0.000 | 5 |
NiSnH12(OF)6 (mp-25607) | 0.5349 | 0.000 | 5 |
CoSnH12(OF)6 (mp-505208) | 0.5298 | 0.018 | 5 |
SiH10C2N4(OF3)2 (mp-722686) | 0.5121 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv H C O |
Final Energy/Atom-6.3647 eV |
Corrected Energy-356.4748 eV
Uncorrected energy = -330.9628 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 = -356.4748 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)