material

CaGePt

ID:

mp-31153

DOI:

10.17188/1205465


Tags: Calcium platinum germanide (1/1/1) High pressure experimental phase Calcium germanium platinum (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
Non-magnetic
Formation Energy / Atom
-0.906 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
8.47 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%)

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]
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 255.0
Bi2Te3 (mp-34202) <1 0 0> <0 1 1> 0.011 139.1
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.013 278.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.014 271.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.020 289.4
AlN (mp-661) <1 0 1> <0 0 1> 0.020 160.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.031 191.3
GaN (mp-804) <0 0 1> <0 0 1> 0.034 225.1
GaN (mp-804) <1 1 0> <0 1 1> 0.038 231.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.044 271.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.047 214.2
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.058 278.1
CdS (mp-672) <1 0 0> <0 0 1> 0.066 289.4
InP (mp-20351) <1 0 0> <0 0 1> 0.076 353.7
CaCO3 (mp-3953) <1 0 1> <0 1 0> 0.093 267.0
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.095 162.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.096 321.6
Al (mp-134) <1 1 1> <1 1 0> 0.099 255.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.106 191.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.114 191.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.119 289.4
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.126 231.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.126 162.9
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.128 255.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.128 166.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.135 160.8
InAs (mp-20305) <1 1 1> <1 0 0> 0.146 325.9
PbSe (mp-2201) <1 1 0> <0 1 1> 0.147 278.1
Ni (mp-23) <1 0 0> <0 1 1> 0.149 185.4
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.150 289.4
CdS (mp-672) <0 0 1> <1 0 0> 0.151 271.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.155 189.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.156 192.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.158 192.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.161 192.9
InP (mp-20351) <1 1 0> <1 1 0> 0.163 255.0
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.165 108.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.166 225.1
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.168 325.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.170 214.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.174 318.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.176 289.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.177 353.7
GaN (mp-804) <1 0 1> <0 0 1> 0.187 225.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.188 225.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.191 100.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.195 96.5
CdS (mp-672) <1 1 1> <1 0 1> 0.196 315.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.198 257.3
GaSb (mp-1156) <1 1 0> <0 1 1> 0.199 278.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 61 54 0 0 0
61 145 81 0 0 0
54 81 163 0 0 0
0 0 0 50 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.5 -1.8 0 0 0
-3.5 10.7 -4.1 0 0 0
-1.8 -4.1 8.8 0 0 0
0 0 0 19.8 0 0
0 0 0 0 36.3 0
0 0 0 0 0 35.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbGePt (mp-22453) 0.1179 0.000 3
DyNiSn (mp-510152) 0.1801 0.000 3
EuSbPt (mp-20923) 0.1689 0.000 3
NdSnPd (mp-22695) 0.1801 0.009 3
YNiSn (mp-22617) 0.1858 0.000 3
EuIn2(GeIr)4 (mp-1095411) 0.6887 0.000 4
EuGa2 (mp-917274) 0.3483 0.003 2
CsHg2 (mp-574379) 0.3535 0.000 2
SrAl2 (mp-22318) 0.3575 0.000 2
SrZn2 (mp-569426) 0.3526 0.000 2
PuCu2 (mp-1025032) 0.3619 0.007 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 Ge_d Pt
Final Energy/Atom
-5.1398 eV
Corrected Energy
-61.6780 eV
-61.6780 eV = -61.6780 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 602354
  • 106343
Submitted by
User remarks:
  • Calcium platinum germanide (1/1/1)
  • High pressure experimental phase

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)