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-2.530 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.271 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiF3 |
Band Gap4.023 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 230.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 166.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 332.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 329.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 265.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 172.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 230.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 287.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 166.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 299.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 230.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 282.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 166.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 172.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 47.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 329.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 47.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 188.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 299.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 166.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 188.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 230.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 33.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 232.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 33.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 47.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 287.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 166.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 139 | 139 | 0 | 0 | 0 |
139 | 106 | 139 | 0 | 0 | 0 |
139 | 139 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-19.1 | 10.9 | 10.9 | 0 | 0 | 0 |
10.9 | -19.1 | 10.9 | 0 | 0 | 0 |
10.9 | 10.9 | -19.1 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR-63 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH-13 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy-7.97 |
Poisson's Ratio0.55 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoInAg2 (mp-30342) | 0.0000 | 0.000 | 3 |
HfCuHg2 (mp-30582) | 0.0000 | 0.231 | 3 |
LiNi2Sn (mp-13915) | 0.0000 | 0.000 | 3 |
AlCrCu2 (mp-16494) | 0.0000 | 0.160 | 3 |
ScAlNi2 (mp-10898) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
Ca3Tl (mp-30482) | 0.0000 | 0.045 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.000 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Na (mp-127) | 0.0000 | 0.004 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi F |
Final Energy/Atom-4.5675 eV |
Corrected Energy-18.2699 eV
-18.2699 eV = -18.2699 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)