material

ScSiPt

ID:

mp-9225

DOI:

10.17188/1313059


Tags: Scandium platinum silicide (1/1/1)

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
NM
Formation Energy / Atom
-1.167 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
8.82 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 79597 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.002 229.1
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.005 152.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.007 171.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.009 171.8
Ag (mp-124) <1 1 0> <0 1 0> 0.013 122.0
Au (mp-81) <1 0 0> <0 1 0> 0.016 122.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.018 220.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.019 220.0
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.023 164.3
Mg (mp-153) <1 1 0> <1 1 1> 0.028 317.6
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.033 213.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.043 171.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.050 357.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.052 357.4
Ag (mp-124) <1 0 0> <0 1 0> 0.064 122.0
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.064 110.0
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.066 205.3
GaTe (mp-542812) <0 0 1> <0 1 0> 0.073 152.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.074 82.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.077 247.5
Au (mp-81) <1 1 0> <0 1 0> 0.077 122.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.082 30.5
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.085 110.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.086 190.6
BN (mp-984) <1 0 1> <0 0 1> 0.095 220.0
Mg (mp-153) <1 1 1> <1 0 1> 0.100 334.4
CdS (mp-672) <0 0 1> <0 1 0> 0.101 30.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.106 275.0
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.107 254.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.108 242.4
C (mp-48) <1 0 0> <1 1 0> 0.109 57.3
LaF3 (mp-905) <0 0 1> <0 1 0> 0.114 91.5
Te2W (mp-22693) <0 0 1> <0 1 0> 0.123 244.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.129 192.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.129 192.5
Mg (mp-153) <0 0 1> <0 1 0> 0.134 61.0
InP (mp-20351) <1 1 1> <0 1 0> 0.136 61.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.149 254.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.153 274.5
LiF (mp-1138) <1 1 1> <0 1 1> 0.155 287.5
AlN (mp-661) <1 0 1> <1 0 0> 0.167 193.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.174 171.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.178 302.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.179 96.9
Au (mp-81) <1 1 1> <0 0 1> 0.182 275.0
GaN (mp-804) <1 1 1> <1 0 0> 0.190 242.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.193 213.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.195 242.4
Si (mp-149) <1 1 0> <1 1 0> 0.199 171.8
LaF3 (mp-905) <1 1 0> <0 1 0> 0.203 91.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 90 83 0 0 0
90 253 158 0 0 0
83 158 248 0 0 0
0 0 0 84 0 0
0 0 0 0 39 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.4 -1.1 0 0 0
-1.4 6.9 -3.9 0 0 0
-1.1 -3.9 6.9 0 0 0
0 0 0 11.9 0 0
0 0 0 0 25.6 0
0 0 0 0 0 15.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyGePt (mp-20739) 0.2421 0.000 3
ErGePt (mp-13579) 0.2268 0.000 3
LuGePt (mp-13580) 0.1943 0.000 3
ScGePt (mp-1095253) 0.1825 0.000 3
YGePt (mp-1095607) 0.2327 0.000 3
RbHg2 (mp-9827) 0.2059 0.000 2
KHg2 (mp-30717) 0.2702 0.000 2
CaAg2 (mp-13270) 0.1765 0.000 2
EuAg2 (mp-1436) 0.2728 0.000 2
PuCu2 (mp-1025032) 0.2949 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Si Pt
Final Energy/Atom
-7.1338 eV
Corrected Energy
-85.3216 eV
Uncorrected energy = -85.6056 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -85.3216 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79597
Submitted by
User remarks:
  • Scandium platinum silicide (1/1/1)

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)