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-1.640 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrCdO4 |
Band Gap2.443 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/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 213.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 224.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 137.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 113.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 137.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 104.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 113.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 137.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 113.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 213.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 224.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 284.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 113.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 284.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 213.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 71.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 298.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 284.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 213.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 209.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 71.0 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 113.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 298.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 213.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 213.1 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 206.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 213.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 113.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 209.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 284.1 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 257.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 71.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 71.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 298.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 113.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 213.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 113.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 209.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 213.1 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 209.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 206.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 213.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 104.6 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 137.8 |
C (mp-48) | <0 0 1> | <0 1 0> | 298.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 284.1 |
C (mp-48) | <1 0 1> | <0 1 0> | 298.9 |
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 |
---|---|---|---|
MnCrO4 (mp-769911) | 0.2306 | 0.073 | 3 |
ZnCrO4 (mp-772296) | 0.2832 | 0.017 | 3 |
MgCrO4 (mp-540704) | 0.2846 | 0.902 | 3 |
VInO4 (mp-541501) | 0.3723 | 0.020 | 3 |
MnMoO4 (mp-19081) | 0.4239 | 0.000 | 3 |
V5Sb(PO4)6 (mp-770673) | 0.3892 | 0.230 | 4 |
TiFe5(PO4)6 (mp-773598) | 0.4009 | 0.322 | 4 |
TiNi5(PO4)6 (mp-773434) | 0.4004 | 0.217 | 4 |
LiMn2(SO4)3 (mp-770141) | 0.4001 | 0.016 | 4 |
NbNi5(PO4)6 (mp-772455) | 0.4009 | 0.087 | 4 |
VO2 (mvc-6918) | 0.7377 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7150 | 0.387 | 2 |
V2Fe3Te(PO4)6 (mp-764871) | 0.3931 | 0.209 | 5 |
MgTiMo(PO4)3 (mvc-9195) | 0.3728 | 0.000 | 5 |
TiZnMo(PO4)3 (mvc-9207) | 0.3757 | 0.010 | 5 |
MgTiP3WO12 (mvc-9222) | 0.3601 | 0.051 | 5 |
TiZnP3WO12 (mvc-9230) | 0.3632 | 0.063 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5693 | 0.068 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5647 | 0.080 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5519 | 0.114 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5147 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5671 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Cd O |
Final Energy/Atom-5.8945 eV |
Corrected Energy-160.4563 eV
Uncorrected energy = -141.4683 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -160.4563 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)