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-0.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density15.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al (mp-134) | <1 1 1> | <0 0 1> | 0.004 | 84.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.004 | 45.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 0.012 | 215.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.016 | 84.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.028 | 202.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.030 | 45.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.032 | 45.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.036 | 84.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.037 | 313.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.045 | 228.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.046 | 209.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.048 | 209.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.050 | 163.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.052 | 78.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.053 | 84.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.060 | 124.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.061 | 247.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.061 | 202.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.064 | 26.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.066 | 183.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.068 | 78.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.069 | 212.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.082 | 307.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.083 | 156.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.090 | 130.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.095 | 130.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.097 | 202.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.113 | 156.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.132 | 52.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.133 | 124.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.138 | 137.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.146 | 107.8 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.154 | 183.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.155 | 26.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.156 | 26.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.165 | 163.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.174 | 202.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.174 | 98.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.176 | 267.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.176 | 235.2 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.188 | 261.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.190 | 183.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.196 | 254.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.200 | 98.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.208 | 235.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.217 | 141.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.229 | 313.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.231 | 267.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.248 | 235.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.250 | 313.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
336 | 143 | 128 | -23 | 0 | 0 |
143 | 336 | 128 | 23 | 0 | 0 |
128 | 128 | 306 | 0 | 0 | 0 |
-23 | 23 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | -23 |
0 | 0 | 0 | 0 | -23 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.5 | -1.1 | 2.4 | 0 | 0 |
-1.5 | 4.2 | -1.1 | -2.4 | 0 | 0 |
-1.1 | -1.1 | 4.2 | 0 | 0 | 0 |
2.4 | -2.4 | 0 | 20.2 | 0 | 0 |
0 | 0 | 0 | 0 | 20.2 | 4.8 |
0 | 0 | 0 | 0 | 4.8 | 11.5 |
Shear Modulus GV80 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1653 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.1637 | 0.034 | 3 |
GaFeNi2 (mp-1065359) | 0.1673 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.1816 | 0.075 | 3 |
FeNiPt2 (mp-13463) | 0.1904 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1800 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2852 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3405 | 0.193 | 4 |
LiMg (mp-1094578) | 0.0828 | 0.039 | 2 |
LuAg4 (mp-568953) | 0.1353 | 0.000 | 2 |
MgAl (mp-1038779) | 0.1049 | 0.075 | 2 |
NbPd2 (mp-1018151) | 0.1354 | 0.000 | 2 |
YMg (mp-1094363) | 0.1244 | 0.146 | 2 |
Xe (mp-972256) | 0.1179 | 0.000 | 1 |
Ce (mp-567332) | 0.1313 | 0.000 | 1 |
Pr (mp-567630) | 0.1423 | 0.008 | 1 |
Si (mp-1094057) | 0.1417 | 0.518 | 1 |
Sc (mp-1055932) | 0.0955 | 0.052 | 1 |
Explore more synthesis descriptions for materials of composition CuPt.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Pt |
Final Energy/Atom-5.2416 eV |
Corrected Energy-10.4833 eV
-10.4833 eV = -10.4833 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)