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 / Atom0.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density18.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg4Pt + Pt |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 237.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 77.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 58.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 212.8 |
CsI (mp-614603) | <1 1 0> | <1 1 1> | 174.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 192.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 51.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 151.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 118.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 48.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 153.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 135.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 100.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 154.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 156.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 136.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 96.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 18.3 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 265.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 73.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.4 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 168.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 253.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 174.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 192.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 48.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 253.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 320.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 211.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 156.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 17.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 241.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 272.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 132.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 105.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 272.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 90.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 151.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 272.4 |
C (mp-66) | <1 0 0> | <1 0 1> | 75.7 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 102.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 136.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 253.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 105.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 106 | 127 | 0 | 0 | 0 |
106 | 207 | 127 | 0 | 0 | 0 |
127 | 127 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -1.4 | -4.7 | 0 | 0 | 0 |
-1.4 | 8.5 | -4.7 | 0 | 0 | 0 |
-4.7 | -4.7 | 11.7 | 0 | 0 | 0 |
0 | 0 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 25.2 | 0 |
0 | 0 | 0 | 0 | 0 | 39.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0590 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.1221 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.0303 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.1564 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.0388 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3109 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3313 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3804 | 0.193 | 4 |
Rb3In (mp-974982) | 0.0193 | 0.160 | 2 |
Rb3Mn (mp-974970) | 0.0027 | 0.689 | 2 |
ThH3 (mp-861653) | 0.0027 | 0.049 | 2 |
LiMg3 (mp-1094567) | 0.0054 | 0.028 | 2 |
MgSn (mp-1094801) | 0.0028 | 0.013 | 2 |
K (mp-972981) | 0.2119 | 0.008 | 1 |
Pr (mp-567630) | 0.2363 | 0.008 | 1 |
Sc (mp-1055932) | 0.2635 | 0.052 | 1 |
Ca (mp-45) | 0.2260 | 0.001 | 1 |
Pr (mp-1059528) | 0.2696 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Pt |
Final Energy/Atom-3.1305 eV |
Corrected Energy-6.2611 eV
-6.2611 eV = -6.2611 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)