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-0.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density6.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Se3 + BiBr3 |
Band Gap1.094 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 MauguinC2/m [12] |
Hall-C 2y |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 234.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 243.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 251.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 100.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 81.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 162.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 251.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 151.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 243.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 -1> | 243.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 100.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 251.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 117.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 251.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 234.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 201.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 174.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 251.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 50.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 117.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 302.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 251.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 201.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 251.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 174.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 234.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 201.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 251.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 302.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 151.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 151.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 50.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 251.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 100.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 151.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 251.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 302.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 174.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr3RuCl3 (mp-639135) | 0.7240 | 0.000 | 3 |
Sb2Pb2S5 (mp-504814) | 0.6553 | 0.015 | 3 |
BaSn2S3 (mp-27802) | 0.7310 | 0.000 | 3 |
Sn4Sb6S13 (mp-684021) | 0.7423 | 0.059 | 3 |
Li2SbS2 (mp-776356) | 0.7318 | 0.094 | 3 |
Sb2S3 (mp-2809) | 0.6051 | 0.000 | 2 |
Bi2Se3 (mp-23164) | 0.6733 | 0.028 | 2 |
KSb2 (mp-29055) | 0.7145 | 0.000 | 2 |
MgSi (mp-1073789) | 0.7466 | 0.168 | 2 |
Bi2S3 (mp-22856) | 0.5425 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Se Br |
Final Energy/Atom-3.8342 eV |
Corrected Energy-66.1912 eV
Uncorrected energy = -61.3472 eV
Composition-based energy adjustment (-0.534 eV/atom x 2.0 atoms) = -1.0680 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Corrected energy = -66.1912 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)