material

ScPt3

ID:

mp-481

DOI:

10.17188/1208415


Tags: Platinum scandium (3/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.053 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
16.24 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 209.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 144.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 204.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.006 167.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.009 64.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 144.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 16.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.015 204.6
BN (mp-984) <1 0 1> <1 1 0> 0.024 181.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.025 295.5
Cu (mp-30) <1 1 0> <1 1 0> 0.037 204.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.039 181.9
C (mp-66) <1 0 0> <1 0 0> 0.046 64.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.049 144.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.052 204.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.061 90.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.065 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.068 45.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.107 27.8
C (mp-48) <0 0 1> <1 1 1> 0.115 83.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.116 194.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.120 321.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.129 16.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.130 194.9
AlN (mp-661) <0 0 1> <1 1 1> 0.132 111.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.135 22.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.137 27.8
TiO2 (mp-390) <1 0 0> <1 1 1> 0.144 111.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.153 64.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.155 68.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.159 250.1
CdS (mp-672) <1 1 1> <1 0 0> 0.163 209.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.183 241.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.214 128.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.220 113.7
Te2W (mp-22693) <0 1 0> <1 1 0> 0.227 272.8
BN (mp-984) <1 0 0> <1 0 0> 0.227 96.4
BN (mp-984) <1 1 0> <1 0 0> 0.239 337.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.240 250.1
Al (mp-134) <1 0 0> <1 0 0> 0.245 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.251 209.0
Si (mp-149) <1 1 0> <1 1 0> 0.256 250.1
Al (mp-134) <1 1 0> <1 1 0> 0.256 22.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.258 45.5
Al (mp-134) <1 1 1> <1 1 1> 0.260 27.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.267 257.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.294 64.3
Cu (mp-30) <1 0 0> <1 0 0> 0.322 64.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.328 272.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.349 80.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 155 155 0 0 0
155 289 155 0 0 0
155 155 289 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.9 -1.9 0 0 0
-1.9 5.5 -1.9 0 0 0
-1.9 -1.9 5.5 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 9.1
Shear Modulus GV
93 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Pt
Final Energy/Atom
-7.1770 eV
Corrected Energy
-28.7082 eV
-28.7082 eV = -28.7082 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649584
  • 105786
  • 105787
  • 649582

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)