Final Magnetic Moment0.017 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 / Atom-0.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density11.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeInPt + CePt3 + In2Pt |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 145.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 340.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 340.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 242.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 291.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 340.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 232.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 242.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 280.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 340.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 340.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 318.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 340.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 325.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 325.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 325.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.5 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 242.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 326.9 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 212.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 325.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 291.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 340.0 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 107.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 194.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 340.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 280.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 232.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 279.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 242.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 194.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 340.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 325.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 326.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 326.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.5 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 139.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 238.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 233.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 232.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 186.0 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 340.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 232.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 325.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 291.5 |
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 |
---|---|---|---|
Ce3(SiRh)2 (mp-978253) | 0.7444 | 0.000 | 3 |
Li5SbS (mp-767407) | 0.7287 | 0.094 | 3 |
Ce3(GeRh)2 (mp-21597) | 0.6557 | 0.000 | 3 |
TlBiF4 (mp-674849) | 0.7362 | 0.002 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.7281 | 0.006 | 3 |
Mg4Si3 (mp-1074350) | 0.6660 | 0.210 | 2 |
Mg4Si3 (mp-1074526) | 0.6550 | 0.167 | 2 |
Mg4Si3 (mp-1074542) | 0.6241 | 0.229 | 2 |
Mg3Si4 (mp-1074947) | 0.6699 | 0.213 | 2 |
Mg3Si4 (mp-1075190) | 0.6900 | 0.196 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce In_d Pt |
Final Energy/Atom-5.4764 eV |
Corrected Energy-109.5287 eV
Uncorrected energy = -109.5287 eV
Corrected energy = -109.5287 eV
|
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)