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-1.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density8.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTePb5O8 + Mg3TeO6 + TePb2O5 |
Band Gap2.280 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 326.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 260.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 326.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 92.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 92.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 113.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 326.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 326.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 326.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 276.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 326.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 326.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 92.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 113.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 326.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 184.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 326.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 92.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 113.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 113.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 130.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 184.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 326.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 326.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 276.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 276.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 276.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 195.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 130.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 326.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 184.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 260.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 92.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 65.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 326.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 326.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
134 | 50 | 50 | 0 | 0 | 0 |
50 | 134 | 50 | 0 | 0 | 0 |
50 | 50 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -2.5 | -2.5 | 0.0 | -0.0 | -0.0 |
-2.5 | 9.3 | -2.5 | -0.0 | 0.0 | 0.0 |
-2.5 | -2.5 | 9.3 | -0.0 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 10.6 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 10.6 | -0.0 |
-0.0 | 0.0 | 0.0 | -0.0 | -0.0 | 10.6 |
Shear Modulus GV74 GPa |
Bulk Modulus KV78 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe(NF2)3 (mp-1079464) | 0.0334 | 1.402 | 3 |
BaBiO3 (mp-23438) | 0.0794 | 0.025 | 3 |
Ti(NF2)3 (mp-1080110) | 0.0389 | 1.493 | 3 |
Co(IN2)3 (mp-1078734) | 0.1004 | 2.051 | 3 |
Co(IN2)3 (mp-1084766) | 0.0407 | 2.051 | 3 |
Ca6Sn2NF (mp-989590) | 0.0018 | 0.000 | 4 |
K2NaMoF6 (mp-556487) | 0.0044 | 0.000 | 4 |
Rb2NaErF6 (mp-13815) | 0.0048 | 0.000 | 4 |
Cs2NaTlF6 (mp-13800) | 0.0037 | 0.000 | 4 |
Sr2TaInO6 (mp-1080506) | 0.0035 | 0.042 | 4 |
Ca3Sb2 (mp-1013546) | 0.1798 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.1798 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.1798 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.1798 | 0.378 | 2 |
Ba3Bi2 (mp-1013736) | 0.1798 | 0.386 | 2 |
BaLiPrTeO6 (mp-41219) | 0.0044 | 0.070 | 5 |
BaLaTaMnO6 (mp-41283) | 0.0099 | 0.117 | 5 |
BaLiLaTeO6 (mp-40189) | 0.0178 | 0.030 | 5 |
BaLaMnMoO6 (mp-40356) | 0.0225 | 0.189 | 5 |
BaLaTaMnO6 (mp-622599) | 0.0112 | 0.117 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7263 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Te Pb_d O |
Final Energy/Atom-5.6352 eV |
Corrected Energy-60.5653 eV
-60.5653 eV = -56.3516 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)