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 / Atom0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density10.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 152.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 211.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 211.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 326.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 220.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 211.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 81.6 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 55.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 -1> | 231.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 357.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 55.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 211.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.4 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 272.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 275.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 294.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 55.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 189.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 325.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 118.6 |
Si (mp-149) | <1 0 0> | <0 1 0> | 325.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 131.1 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 152.1 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 152.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 55.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 105.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 55.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 122.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 189.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 189.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 63.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 332.7 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 151.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 138.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 282.4 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 131.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 189.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 302.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 242.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 146.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 332.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 325.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 275.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 210.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 181.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 218.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 33 | 16 | 0 | -1 | 0 |
33 | 61 | 36 | 0 | -4 | 0 |
16 | 36 | 86 | 0 | -0 | 0 |
0 | 0 | 0 | 7 | 0 | -0 |
-1 | -4 | -0 | 0 | 2 | 0 |
0 | 0 | 0 | -0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.3 | -14.2 | 1.6 | 0 | -16.9 | 0 |
-14.2 | 34.7 | -11.4 | 0 | 57.7 | 0 |
1.6 | -11.4 | 16 | 0 | -18.4 | 0 |
0 | 0 | 0 | 144.4 | 0 | 3.3 |
-16.9 | 57.7 | -18.4 | 0 | 575.5 | 0 |
0 | 0 | 0 | 3.3 | 0 | 144 |
Shear Modulus GV12 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy6.56 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaO2 (mp-1062228) | 0.7393 | 0.487 | 2 |
MnTe (mp-1079443) | 0.7308 | 0.181 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi |
Final Energy/Atom-3.8397 eV |
Corrected Energy-7.6795 eV
-7.6795 eV = -7.6795 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)