material

CaSiPt
ID:

mp-8983
DOI:

10.17188/1312883

Tags: Calcium platinum silicide - III

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
-0.941 eV

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

Energy Above Hull / Atom
0.032 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
7.68 g/cm3

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

Decomposes To
CaSiPt
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 72642 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

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]
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.010 282.3
Ag (mp-124) <1 1 0> <0 0 1> 0.015 219.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.021 282.3
BN (mp-984) <0 0 1> <0 0 1> 0.021 219.6
Mg (mp-153) <0 0 1> <0 0 1> 0.030 219.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.031 208.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 260.4
BN (mp-984) <1 1 0> <0 1 1> 0.034 133.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.035 274.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.039 52.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.039 208.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.042 219.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.043 219.6
Ni (mp-23) <1 0 0> <1 0 0> 0.044 208.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.044 274.4
Cu (mp-30) <1 0 0> <1 0 0> 0.045 52.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.045 260.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.046 282.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.046 274.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.046 219.6
Au (mp-81) <1 1 0> <0 0 1> 0.055 219.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.062 219.6
C (mp-66) <1 1 0> <1 0 1> 0.062 182.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.065 260.4
InAs (mp-20305) <1 1 0> <0 1 1> 0.074 267.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.079 282.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.083 282.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.088 260.4
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.088 267.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.115 219.6
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.116 205.8
SiC (mp-8062) <1 1 0> <0 1 1> 0.133 133.9
Cu (mp-30) <1 1 0> <1 0 1> 0.134 182.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.135 60.8
LaF3 (mp-905) <1 1 1> <1 1 1> 0.140 205.8
LaF3 (mp-905) <0 0 1> <1 0 1> 0.143 182.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.143 305.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.145 260.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.148 260.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.153 156.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.154 260.4
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.156 205.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.157 312.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.161 208.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.162 282.3
GaN (mp-804) <0 0 1> <1 1 1> 0.163 205.8
LiF (mp-1138) <1 0 0> <0 1 0> 0.174 254.0
CdS (mp-672) <0 0 1> <1 0 1> 0.175 60.8
BN (mp-984) <1 0 0> <1 0 0> 0.178 156.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.184 188.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
150 73 66 0 0 0
73 147 87 0 0 0
66 87 172 0 0 0
0 0 0 57 0 0
0 0 0 0 31 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.6 -1.7 0 0 0
-3.6 11.1 -4.2 0 0 0
-1.7 -4.2 8.6 0 0 0
0 0 0 17.7 0 0
0 0 0 0 32.8 0
0 0 0 0 0 28.1
Shear Modulus GV
41 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaGePt (mp-31153) 0.3072 0.000 3
YbSbPd (mp-20540) 0.3681 0.000 3
TbSbRh (mp-22115) 0.3588 0.000 3
DySnPd (mp-30618) 0.3669 0.000 3
ScNiGe (mp-7066) 0.3531 0.000 3
EuIn2(GeIr)4 (mp-1095411) 0.7060 0.000 4
EuGa2 (mp-917274) 0.4338 0.000 2
BaIn2 (mp-22141) 0.4052 0.000 2
BaZn2 (mp-30435) 0.4092 0.000 2
SrAl2 (mp-22318) 0.3670 0.001 2
PuCu2 (mp-1025032) 0.3945 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: Ca_sv Si Pt
Final Energy/Atom
-5.4392 eV
Corrected Energy
-64.9863 eV
Uncorrected energy = -65.2703 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -64.9863 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 72642
Submitted by
User remarks:
  • Calcium platinum silicide - III

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)