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-0.987 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + ReO3 + I + C |
Band Gap2.313 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 149.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 255.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 121.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 85.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 170.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 170.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 255.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 121.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 170.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 255.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 170.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 255.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 172.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 121.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 170.3 |
BN (mp-984) | <1 1 1> | <1 1 1> | 172.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 258.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 255.5 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 255.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 255.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 149.1 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 242.4 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 242.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 242.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 255.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 255.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 255.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 258.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 122.4 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 121.2 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 85.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 255.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 122.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.4 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 255.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 170.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 255.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 258.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 122.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 85.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 85.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 121.2 |
Si (mp-149) | <1 0 0> | <0 1 1> | 121.2 |
Si (mp-149) | <1 1 0> | <0 1 0> | 85.2 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 170.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 170.3 |
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 |
---|---|---|---|
Tc(CO)5 (mp-680571) | 0.4523 | 0.211 | 3 |
Re(CO)5 (mp-540820) | 0.4940 | 0.229 | 3 |
MnC5BrO5 (mp-631350) | 0.3816 | 0.506 | 4 |
MnC5ClO5 (mp-623924) | 0.4711 | 0.518 | 4 |
ReC5BrO5 (mp-620054) | 0.3961 | 0.154 | 4 |
Re2Pt(CO)12 (mp-614325) | 0.3701 | 0.242 | 4 |
Mn2Pt(CO)12 (mp-652402) | 0.5195 | 0.545 | 4 |
Mn2InC10BrO10 (mp-683668) | 0.6555 | 0.566 | 5 |
Mn2SnC10(BrO5)2 (mp-637929) | 0.5670 | 0.532 | 5 |
Mn2SnC10(ClO5)2 (mp-637617) | 0.5981 | 0.530 | 5 |
GeW2C10(BrO5)2 (mp-704542) | 0.5171 | 0.488 | 5 |
Mn2SnC10BrO10 (mp-705194) | 0.5500 | 0.584 | 5 |
Fe3PWC15BrO15 (mp-704755) | 0.7344 | 0.705 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv C I O |
Final Energy/Atom-7.7649 eV |
Corrected Energy-193.9861 eV
Uncorrected energy = -186.3581 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-0.379 eV/atom x 2.0 atoms) = -0.7580 eV
Corrected energy = -193.9861 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)