Final Magnetic Moment0.001 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-0.229 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTl3 + CaCd6 + CaTl |
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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 100.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 290.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 246.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 290.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 232.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 246.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 246.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 290.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 290.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 290.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 164.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 164.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 290.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 290.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 164.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 246.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 174.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 290.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 246.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 232.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 232.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 174.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 174.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 246.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 290.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 232.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 290.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 116.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 164.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 164.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 174.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 232.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 290.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 290.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 116.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 290.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 290.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 82.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 290.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er2ZnAu (mp-983908) | 0.0000 | 0.010 | 3 |
SrTlHg2 (mp-981311) | 0.0000 | 0.000 | 3 |
Sm2ZnGa (mp-978808) | 0.0000 | 0.003 | 3 |
LaCdAu2 (mp-862743) | 0.0000 | 0.000 | 3 |
Er2InAg (mp-866004) | 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 |
ZnSb3 (mp-971763) | 0.0000 | 0.263 | 2 |
SmRe3 (mp-978554) | 0.0000 | 0.524 | 2 |
Rb3Co (mp-975050) | 0.0000 | 0.851 | 2 |
Li3Nd (mp-976264) | 0.0000 | 0.197 | 2 |
K3Sn (mp-973614) | 0.0000 | 0.105 | 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 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Tl_d Cd |
Final Energy/Atom-2.1425 eV |
Corrected Energy-8.5700 eV
-8.5700 eV = -8.5700 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)