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 OrderingNM |
Formation Energy / Atom-2.395 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.165 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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> | <0 1 0> | 214.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 284.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 169.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 94.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 284.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 100.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 284.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 286.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 286.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 70.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 169.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 140.6 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 184.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 189.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 286.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 71.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 210.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 169.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 281.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 281.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 214.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 210.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 210.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 169.5 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 281.2 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 169.5 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 189.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 281.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 -1> | 237.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 210.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 210.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 210.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 184.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 140.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 210.9 |
C (mp-48) | <1 0 0> | <0 1 0> | 286.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 284.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 210.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 214.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 214.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 200.7 |
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 |
---|---|---|---|
Cs6Ti2O7 (mp-770128) | 0.4041 | 0.000 | 3 |
K6Si2O7 (mp-30990) | 0.3651 | 0.000 | 3 |
Rb6Ge2O7 (mp-18224) | 0.4425 | 0.000 | 3 |
Rb6Si2O7 (mp-18483) | 0.2503 | 0.000 | 3 |
Cs6Co2O7 (mp-773199) | 0.3931 | 0.000 | 3 |
H4CN2O (mp-557825) | 0.7365 | 0.050 | 4 |
K6Si2S6O (mp-555596) | 0.6016 | 0.000 | 4 |
KCo(CO)4 (mp-649632) | 0.7303 | 0.355 | 4 |
K6W2N4O3 (mp-744081) | 0.5484 | 0.265 | 4 |
K3Cu(CN)4 (mp-6610) | 0.7175 | 0.057 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Si O |
Final Energy/Atom-5.4579 eV |
Corrected Energy-173.3543 eV
Uncorrected energy = -163.7363 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -173.3543 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)