Final Magnetic Moment1.998 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-1.782 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 174.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 174.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 174.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 174.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 174.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 100.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 142.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 174.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 201.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 142.6 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 174.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 142.6 |
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 |
---|---|---|---|
K2TaCl6 (mp-31363) | 0.0107 | 0.010 | 3 |
Rb2ZrCl6 (mp-27831) | 0.0072 | 0.000 | 3 |
Cs2HfI6 (mp-29398) | 0.0051 | 0.000 | 3 |
K2WCl6 (mp-568914) | 0.0050 | 0.000 | 3 |
Tl2MoCl6 (mp-29562) | 0.0134 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.7481 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.2640 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6133 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mo_pv Cl |
Final Energy/Atom-4.0699 eV |
Corrected Energy-40.3129 eV
Uncorrected energy = -36.6289 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -40.3129 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)