material

Ca(CoGe)2

ID:

mp-4259

DOI:

10.17188/1208008


Tags: High pressure experimental phase Calcium cobalt germanide (1/2/2)

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
-0.468 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
6.14 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 79.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.002 175.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.002 158.0
InP (mp-20351) <1 0 0> <0 0 1> 0.003 142.2
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.012 289.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.021 63.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.033 63.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.039 206.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.050 189.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.070 123.9
C (mp-66) <1 0 0> <0 0 1> 0.071 63.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.082 289.0
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.082 221.0
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.088 221.0
GaN (mp-804) <1 1 0> <1 1 0> 0.091 58.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.103 221.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.113 15.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.114 142.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.119 123.9
Ni (mp-23) <1 1 0> <1 0 0> 0.119 206.4
CsI (mp-614603) <1 1 0> <1 0 1> 0.127 88.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.129 173.9
CdS (mp-672) <1 0 1> <1 0 1> 0.138 353.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.146 289.0
GaN (mp-804) <1 1 1> <1 0 1> 0.147 309.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.149 63.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.151 63.2
Ag (mp-124) <1 1 0> <1 0 1> 0.157 265.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.166 330.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.168 175.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.187 205.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.188 347.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.201 237.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.204 289.0
BN (mp-984) <1 1 0> <0 0 1> 0.212 331.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.221 79.0
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.222 309.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.225 123.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.227 175.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.227 142.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.232 165.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.236 31.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.236 181.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.239 233.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.252 176.8
Au (mp-81) <1 1 0> <1 0 1> 0.263 265.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.265 82.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.268 116.8
CdS (mp-672) <1 1 1> <0 0 1> 0.268 205.5
AlN (mp-661) <0 0 1> <1 0 1> 0.275 221.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 65 62 -0 0 0
65 182 62 0 0 0
62 62 141 -0 0 0
-0 0 -0 62 0 0
0 0 0 0 62 -0
0 0 0 0 -0 72
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.7 -2.3 0 0 0
-1.7 6.9 -2.3 0 0 0
-2.3 -2.3 9.1 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 13.9
Shear Modulus GV
60 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pb2ClOF (mp-23104) 0.6996 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.4948 0.000 4
RbIn4 (mp-21477) 0.3486 0.000 2
LaAl4 (mp-21109) 0.2886 0.017 2
CaAl4 (mp-1749) 0.2971 0.012 2
SrAl4 (mp-2775) 0.3035 0.000 2
KIn4 (mp-22481) 0.3074 0.000 2
La(MnSi)2 (mp-5069) 0.0839 0.000 3
Sr(GeRh)2 (mp-10697) 0.0646 0.000 3
Nd(CoGe)2 (mp-4999) 0.1158 0.000 3
Yb(CoGe)2 (mp-568902) 0.0833 0.000 3
Pr(CoGe)2 (mp-4810) 0.0993 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 Co Ge_d
Final Energy/Atom
-5.5650 eV
Corrected Energy
-27.8252 eV
-27.8252 eV = -27.8252 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 406
  • 81751
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium cobalt germanide (1/2/2)

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)