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-2.249 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.763 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 Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 196.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 145.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 214.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 245.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 196.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 245.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 145.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 115.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 275.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 214.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 214.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 275.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 161.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 218.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 344.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 214.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 196.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 115.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 275.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 214.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 214.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 245.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 275.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 344.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 294.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 344.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 268.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 291.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 214.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 147.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 92.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 245.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 218.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 115.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 214.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 145.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 147.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 184.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 268.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 322.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 275.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 275.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 254.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 214.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 294.8 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 344.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 230.8 |
Si (mp-149) | <1 0 0> | <1 1 0> | 145.6 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.5001 | 0.018 | 3 |
LaMoN3 (mp-989631) | 0.5963 | 0.000 | 3 |
CaGe2O5 (mp-554678) | 0.6200 | 0.014 | 3 |
CdGeO3 (mp-7588) | 0.6103 | 0.042 | 3 |
CdGe2O5 (mp-7762) | 0.5739 | 0.013 | 3 |
CaCo(GeO3)2 (mvc-8355) | 0.0637 | 0.000 | 4 |
CaV(GeO3)2 (mvc-8419) | 0.1574 | 0.015 | 4 |
CaMn(GeO3)2 (mvc-8589) | 0.1785 | 0.000 | 4 |
CaFe(GeO3)2 (mvc-8643) | 0.1453 | 0.000 | 4 |
CaZn(GeO3)2 (mp-12326) | 0.0812 | 0.017 | 4 |
Na6MgAl4Si13O36 (mp-677551) | 0.5390 | 0.042 | 5 |
CaScAlSiO6 (mp-39167) | 0.5220 | 0.000 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.4489 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.5273 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4474 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.4490 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.4678 | 0.029 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4650 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.4803 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.4824 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv Ge_d O |
Final Energy/Atom-6.2817 eV |
Corrected Energy-277.9203 eV
Uncorrected energy = -251.2683 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -277.9203 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)