material

CaSbPt

ID:

mp-8487

DOI:

10.17188/1308130


Tags: High pressure experimental phase Calcium platinum antimonide

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
Non-magnetic
Formation Energy / Atom
-0.974 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
8.66 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

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 0 1> <0 0 1> 0.015 240.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.019 68.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.030 240.4
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.032 295.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.032 221.9
Cu (mp-30) <1 1 1> <0 1 0> 0.034 295.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.040 294.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.042 258.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.044 139.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.046 176.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.048 103.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.050 176.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.050 171.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.051 171.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.060 343.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.061 139.2
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.061 273.0
GaN (mp-804) <1 1 1> <0 0 1> 0.062 274.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.073 184.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.078 74.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.080 240.4
NaCl (mp-22862) <1 0 0> <0 1 0> 0.080 258.9
Al (mp-134) <1 0 0> <0 1 0> 0.083 258.9
Mg (mp-153) <1 1 1> <0 1 0> 0.085 332.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.086 74.0
TePb (mp-19717) <1 1 1> <0 1 0> 0.091 74.0
C (mp-48) <1 1 1> <1 0 0> 0.093 235.9
MgO (mp-1265) <1 1 1> <0 1 0> 0.099 221.9
Al (mp-134) <1 1 0> <0 1 0> 0.100 184.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.106 139.2
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.108 258.9
Mg (mp-153) <0 0 1> <0 1 0> 0.115 221.9
GaN (mp-804) <1 0 0> <1 1 1> 0.115 232.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.115 309.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.121 176.9
NaCl (mp-22862) <1 1 1> <0 1 0> 0.122 110.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.123 184.9
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.125 208.8
CdS (mp-672) <1 0 0> <1 1 1> 0.130 232.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.133 208.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.142 136.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.166 147.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.168 258.9
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.170 221.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.177 176.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.178 332.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.204 176.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.204 184.9
C (mp-66) <1 0 0> <0 1 0> 0.212 258.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.214 117.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 53 44 0 0 0
53 142 83 0 0 0
44 83 147 0 0 0
0 0 0 44 0 0
0 0 0 0 27 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
11.5 -3.4 -1.5 0 0 0
-3.4 11.5 -5.4 0 0 0
-1.5 -5.4 10.3 0 0 0
0 0 0 22.9 0 0
0 0 0 0 36.6 0
0 0 0 0 0 28.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrAg2 (mp-30356) 0.3855 0.000 2
EuAg2 (mp-1436) 0.3625 0.000 2
YbCu2 (mp-567538) 0.3808 0.000 2
CaAg2 (mp-13270) 0.3902 0.000 2
YbAg2 (mp-568559) 0.4185 0.000 2
YNiSn (mp-22617) 0.2350 0.000 3
TbSiPt (mp-7124) 0.2273 0.000 3
DySiPt (mp-20571) 0.2336 0.000 3
EuSbPt (mp-20923) 0.1486 0.000 3
DyNiSn (mp-510152) 0.2317 0.000 3
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 Sb Pt
Final Energy/Atom
-5.0427 eV
Corrected Energy
-60.5125 eV
-60.5125 eV = -60.5125 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60830
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium platinum antimonide

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)