material

CaIn2Pt

ID:

mp-21027

DOI:

10.17188/1196270


Tags: High pressure experimental phase Calcium platinum indium (1/1/2)

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
-0.696 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
8.27 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
Cmcm [63]
Hall
-C 2c 2
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%)

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]
Mg (mp-153) <1 0 1> <0 1 0> 0.001 283.4
GaN (mp-804) <1 1 0> <0 0 1> 0.014 234.4
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.022 176.3
InSb (mp-20012) <1 0 0> <0 1 1> 0.023 176.3
CdTe (mp-406) <1 0 0> <0 1 1> 0.026 176.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.034 281.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.034 283.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.045 91.0
InP (mp-20351) <1 0 0> <0 1 1> 0.046 176.3
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.054 248.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.054 182.0
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.056 117.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.058 96.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.059 251.5
CsI (mp-614603) <1 0 0> <0 1 0> 0.059 248.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.061 281.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.066 91.0
GaN (mp-804) <1 0 0> <0 0 1> 0.071 234.4
GaN (mp-804) <1 0 1> <0 1 0> 0.071 283.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.076 251.5
Au (mp-81) <1 1 0> <1 1 0> 0.079 273.0
PbSe (mp-2201) <1 0 0> <0 1 1> 0.079 117.5
CdS (mp-672) <0 0 1> <0 1 0> 0.082 354.3
Mg (mp-153) <1 1 0> <0 0 1> 0.085 234.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.089 318.9
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.092 248.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 91.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.095 91.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.099 328.2
Mg (mp-153) <0 0 1> <0 0 1> 0.109 234.4
GaSb (mp-1156) <1 0 0> <0 1 1> 0.110 117.5
Au (mp-81) <1 0 0> <0 1 1> 0.114 176.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.115 140.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.116 234.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.123 328.2
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.127 248.0
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.130 177.1
Ag (mp-124) <1 1 0> <1 1 0> 0.138 273.0
CdSe (mp-2691) <1 0 0> <0 1 1> 0.140 117.5
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.141 140.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.143 328.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.143 234.4
Al (mp-134) <1 1 0> <1 1 0> 0.145 91.0
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.145 96.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.147 281.3
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.148 106.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.149 318.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.149 273.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.154 354.3
KCl (mp-23193) <1 1 1> <1 0 1> 0.154 288.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 48 63 0 0 0
48 95 49 0 0 0
63 49 98 0 0 0
0 0 0 26 0 0
0 0 0 0 52 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
20.4 -4.8 -10.7 0 0 0
-4.8 15.4 -4.6 0 0 0
-10.7 -4.6 19.4 0 0 0
0 0 0 38.8 0 0
0 0 0 0 19.2 0
0 0 0 0 0 33.8
Shear Modulus GV
30 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCa2InGe2 (mp-570850) 0.6536 0.000 4
Yb2LiInGe2 (mp-977355) 0.6971 0.000 4
KNa4SnSb3 (mp-6758) 0.6761 0.004 4
Sr2LiInGe2 (mp-571617) 0.6849 0.000 4
SrH2 (mp-23714) 0.5533 0.000 2
BaH2 (mp-23715) 0.5512 0.000 2
YbH2 (mp-864603) 0.5626 0.000 2
CaH2 (mp-23713) 0.5566 0.000 2
Cs2Se (mp-1011709) 0.6070 0.020 2
YbIn2Ni (mp-21223) 0.2258 0.000 3
NdIn2Ir (mp-20914) 0.2127 0.000 3
CaIn2Pd (mp-22717) 0.1677 0.000 3
EuIn2Pd (mp-21258) 0.2550 0.000 3
MgAl2Cu (mp-3034) 0.1789 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 In_d Pt
Final Energy/Atom
-4.0782 eV
Corrected Energy
-32.6260 eV
-32.6260 eV = -32.6260 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 408880
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium platinum indium (1/1/2)

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)