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-0.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density13.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPtPb4 + PtPb |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.002 | 151.3 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.003 | 77.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.010 | 326.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.012 | 252.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.016 | 175.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.017 | 154.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.017 | 252.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.022 | 252.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.024 | 175.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.025 | 117.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.027 | 117.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.029 | 175.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.031 | 175.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.031 | 309.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.032 | 309.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.039 | 289.8 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.040 | 175.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.046 | 252.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.047 | 289.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.055 | 130.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.056 | 234.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.056 | 231.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.059 | 151.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.066 | 195.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.071 | 289.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.078 | 248.4 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 0.078 | 175.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.078 | 252.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.079 | 175.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.085 | 289.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.086 | 289.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.086 | 124.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.087 | 331.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.097 | 252.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.099 | 289.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.101 | 50.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 0> | 0.105 | 117.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.105 | 201.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.105 | 309.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.105 | 289.8 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 0.106 | 175.6 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 0.108 | 154.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.109 | 326.3 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.110 | 175.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.115 | 234.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.116 | 234.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.119 | 234.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.120 | 58.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.125 | 165.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.126 | 165.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 56 | 56 | 0 | 0 | 0 |
56 | 98 | 56 | 0 | 0 | 0 |
56 | 56 | 98 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.7 | -5 | -5 | 0 | 0 | 0 |
-5 | 17 | -6.8 | 0 | 0 | 0 |
-5 | -6.8 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 67.3 | 0 | 0 |
0 | 0 | 0 | 0 | 93.6 | 0 |
0 | 0 | 0 | 0 | 0 | 93.6 |
Shear Modulus GV17 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1200 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2131 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2256 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2750 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.1856 | 0.063 | 3 |
Ta2Be (mp-11278) | 0.0542 | 0.000 | 2 |
Th2Pd (mp-1148) | 0.0766 | 0.000 | 2 |
Ta2Si (mp-2783) | 0.0858 | 0.002 | 2 |
Ta2Co (mp-574) | 0.0501 | 0.000 | 2 |
FeSn2 (mp-22752) | 0.0616 | 0.115 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt Pb_d |
Final Energy/Atom-4.6410 eV |
Corrected Energy-27.8461 eV
-27.8461 eV = -27.8461 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)