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-0.690 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.711 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 261.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 136.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 217.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 261.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 217.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 -1> | 217.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 136.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 136.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 261.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 136.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 261.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 186.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 261.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 261.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 186.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 261.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 87.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 174.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 136.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 174.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 261.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 261.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 261.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 255.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 174.1 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 261.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 261.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 87.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 261.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 -1> | 217.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 261.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 261.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 217.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 261.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 261.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 261.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 261.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 261.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 -1> | 108.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 217.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 -1> | 217.3 |
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 |
---|---|---|---|
KBF4 (mp-676049) | 0.4522 | 0.074 | 3 |
H4BrN (mp-23675) | 0.4598 | 0.000 | 3 |
H4IN (mp-643062) | 0.4447 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3596 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4009 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4542 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.5337 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5470 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.4813 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5436 | 0.350 | 4 |
SnCl4 (mp-29866) | 0.0568 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.1786 | 0.000 | 2 |
TiBr4 (mp-27634) | 0.1256 | 0.001 | 2 |
HfI4 (mp-567273) | 0.1718 | 0.030 | 2 |
GeBr4 (mp-567604) | 0.1481 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6880 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5088 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6307 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4994 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6458 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7045 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7037 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Br |
Final Energy/Atom-2.8017 eV |
Corrected Energy-56.0338 eV
-56.0338 eV = -56.0338 eV (uncorrected energy)
|
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)