Final Magnetic Moment10.095 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.487 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.487 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. |
Density9.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn + Tl |
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 MauguinPm3m [221] |
Hall-P 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%)
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 291.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 251.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 112.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 251.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 160.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 291.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 297.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 251.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 274.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 196.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 80.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 251.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 91.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 84.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 366.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 140.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 205.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 183.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 91.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 56.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 80.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 205.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 274.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 28.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 112.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 205.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 160.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 205.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 28.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 24 | 24 | 0 | 0 | 0 |
24 | 113 | 24 | 0 | 0 | 0 |
24 | 24 | 113 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 9.6 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 20.6 | 0 | 0 |
0 | 0 | 0 | 0 | 20.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.6 |
Shear Modulus GV47 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ag3Ge (mp-985282) | 0.0000 | 0.098 | 2 |
YbPr3 (mp-980001) | 0.0000 | 0.047 | 2 |
LuBi3 (mp-977275) | 0.0000 | 0.138 | 2 |
U3C (mp-972103) | 0.0000 | 0.522 | 2 |
PmPd3 (mp-862954) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Tl_d |
Final Energy/Atom-6.9744 eV |
Corrected Energy-27.8975 eV
-27.8975 eV = -27.8975 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)