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 / Atom0.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density10.95 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 110.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.001 | 192.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.002 | 63.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.003 | 270.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.004 | 247.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.005 | 67.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.011 | 63.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.015 | 110.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.016 | 202.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.017 | 63.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.025 | 179.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.027 | 79.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.028 | 15.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.029 | 143.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.031 | 202.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.032 | 269.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.035 | 159.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.037 | 143.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.040 | 202.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.044 | 63.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.055 | 202.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.057 | 254.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.064 | 90.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.066 | 206.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.068 | 190.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.070 | 165.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.072 | 330.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.082 | 286.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.082 | 286.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.087 | 110.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.087 | 333.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.089 | 143.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.092 | 359.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.094 | 159.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.096 | 202.4 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.099 | 286.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.101 | 254.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.101 | 247.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.104 | 238.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.107 | 292.3 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.107 | 270.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.109 | 157.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.109 | 269.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.109 | 238.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.112 | 206.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.118 | 202.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.119 | 159.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.120 | 143.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.129 | 238.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.131 | 202.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 50 | 50 | 0 | 0 | 0 |
50 | 61 | 50 | 0 | 0 | 0 |
50 | 50 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
62.4 | -28.1 | -28.1 | 0 | 0 | 0 |
-28.1 | 62.4 | -28.1 | 0 | 0 | 0 |
-28.1 | -28.1 | 62.4 | 0 | 0 | 0 |
0 | 0 | 0 | 43.7 | 0 | 0 |
0 | 0 | 0 | 0 | 43.7 | 0 |
0 | 0 | 0 | 0 | 0 | 43.7 |
Shear Modulus GV16 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy2.86 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCu2Ge (mp-567097) | 0.0000 | 0.000 | 3 |
Li2ZnGe (mp-567389) | 0.0000 | 0.102 | 3 |
ZrAlPd2 (mp-541047) | 0.0000 | 0.000 | 3 |
MnGePd2 (mp-505781) | 0.0000 | 0.079 | 3 |
HfInCu2 (mp-600125) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.872 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi |
Final Energy/Atom-3.7507 eV |
Corrected Energy-3.7507 eV
-3.7507 eV = -3.7507 eV (uncorrected energy)
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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)