Final Magnetic Moment1.001 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-1.711 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrH12(ClO2)3 + CrCl3 + KCl |
Band Gap2.845 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 251.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 181.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 210.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 104.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 140.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 148.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 262.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 262.3 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 251.5 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 251.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.3 |
BN (mp-984) | <1 0 1> | <1 1 1> | 181.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 251.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 251.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 280.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 280.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 148.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 280.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 125.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 251.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 148.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 280.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 104.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 148.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 140.1 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 262.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 131.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 131.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 210.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 262.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 131.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 208.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 210.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 140.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 280.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 280.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 210.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 280.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 280.3 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 148.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 181.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 210.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 210.2 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 148.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 280.3 |
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 |
---|---|---|---|
Na6Mo11O36 (mp-642881) | 0.6913 | 0.005 | 3 |
Te(HO)6 (mp-625941) | 0.6748 | 0.089 | 3 |
TeHO3 (mp-625913) | 0.7210 | 0.033 | 3 |
TeHO3 (mp-625657) | 0.6417 | 0.027 | 3 |
YFe3F15 (mvc-6574) | 0.7043 | 0.135 | 3 |
HgTe(H2O3)2 (mp-605347) | 0.7174 | 0.040 | 4 |
TbCu(WO4)2 (mp-565849) | 0.7391 | 0.051 | 4 |
MgH12(ClO3)2 (mp-696845) | 0.7224 | 0.009 | 4 |
LiVWO6 (mp-768026) | 0.7102 | 0.054 | 4 |
BaMgSbF7 (mvc-10357) | 0.7329 | 0.070 | 4 |
V2F7 (mp-765242) | 0.7308 | 0.089 | 2 |
Rb2CrH2Cl5O (mp-744208) | 0.3914 | 0.000 | 5 |
K2InH2Cl5O (mp-766966) | 0.4895 | 0.000 | 5 |
K2H2IrCl5O (mp-23801) | 0.3131 | 0.002 | 5 |
H2RhN2Cl5O (mp-706921) | 0.3754 | 0.929 | 5 |
K2FeH2Cl5O (mp-25745) | 0.1503 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: K_sv Cr_pv H Cl O |
Final Energy/Atom-4.1521 eV |
Corrected Energy-205.7165 eV
Uncorrected energy = -182.6925 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.614 eV/atom x 20.0 atoms) = -12.2800 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -205.7165 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)