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-0.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density1.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB10H11C2 + FeB4 + B2S3 + B13C2 + H4C |
Band Gap2.028 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 MauguinP21212 [18] |
HallP 2 2ab |
Point Group222 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 168.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 141.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 168.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 168.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 141.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 141.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 264.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 264.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 168.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 88.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 221.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 264.5 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 181.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 221.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 141.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 168.5 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 141.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 264.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 141.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 168.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 264.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 264.5 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 141.4 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 181.2 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 168.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 88.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 168.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 141.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 141.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 168.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 264.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 264.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 143.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 88.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 264.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 264.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 264.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 264.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 88.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 264.5 |
Ge (mp-32) | <1 1 0> | <0 1 1> | 141.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 264.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 88.2 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 264.5 |
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 |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv B H C S |
Final Energy/Atom-5.3688 eV |
Corrected Energy-657.0050 eV
Uncorrected energy = -654.9930 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -657.0050 eV
|
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)