material

TiCo2Ge

ID:

mp-4612

DOI:

10.17188/1208290


Tags: High pressure experimental phase Cobalt Cobalt germanium titanium (2/1/1) Cobalt titanium germanide (2/1/1) Cobalt titanium germanide (1/2/1) Cobalt germanium titanium (2/1/1)

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.496 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
7.93 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 177.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 136.7
Mg (mp-153) <0 0 1> <1 1 1> 0.001 236.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 273.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 273.4
AlN (mp-661) <0 0 1> <1 1 1> 0.006 59.2
C (mp-66) <1 1 0> <1 1 0> 0.007 145.0
WS2 (mp-224) <1 1 1> <1 1 1> 0.008 236.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 273.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.013 307.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.013 307.5
Cu (mp-30) <1 0 0> <1 0 0> 0.018 170.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.018 307.5
Mg (mp-153) <1 1 1> <1 0 0> 0.024 273.4
Ag (mp-124) <1 1 1> <1 0 0> 0.025 239.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.025 236.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.026 236.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.027 307.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.028 307.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.028 145.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.031 307.5
GaN (mp-804) <1 0 0> <1 1 0> 0.036 338.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.040 307.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.056 307.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.065 236.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.067 170.9
Au (mp-81) <1 1 1> <1 0 0> 0.068 239.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.072 136.7
Ni (mp-23) <1 1 0> <1 1 0> 0.076 193.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.076 289.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.078 273.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.081 295.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.081 170.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.082 273.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 96.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.100 170.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.115 177.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.116 289.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.120 307.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.124 145.0
GaTe (mp-542812) <1 0 0> <1 1 1> 0.127 177.6
Ag (mp-124) <1 0 0> <1 0 0> 0.131 34.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.132 170.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.136 136.7
GaN (mp-804) <1 1 1> <1 0 0> 0.137 273.4
Ag (mp-124) <1 1 0> <1 1 0> 0.142 48.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.147 341.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.154 59.2
BN (mp-984) <0 0 1> <1 1 0> 0.155 193.3
Al (mp-134) <1 0 0> <1 0 0> 0.159 273.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 148 148 0 0 0
148 241 148 0 0 0
148 148 241 0 0 0
0 0 0 111 0 0
0 0 0 0 111 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
7.8 -3 -3 0 0 0
-3 7.8 -3 0 0 0
-3 -3 7.8 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Shear Modulus GV
85 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
Cs3Sb (mp-10378) 0.0000 0.000 2
Li3Bi (mp-23222) 0.0000 0.000 2
LiZn (mp-1934) 0.0000 0.000 2
Li3Sb (mp-2074) 0.0000 0.000 2
Rb3Bi (mp-23304) 0.0000 0.030 2
MnInPd2 (mp-31328) 0.0000 0.000 3
MnSnRh2 (mp-4990) 0.0000 0.000 3
Li2CdPb (mp-11304) 0.0000 0.027 3
MnInCu2 (mp-22673) 0.0000 0.079 3
FeCu2Sn (mp-21865) 0.0000 0.243 3
Dy (mp-10751) 0.0000 0.139 1
La (mp-10023) 0.0000 0.143 1
Rb (mp-70) 0.0000 0.000 1
Cs (mp-1) 0.0000 0.002 1
Eu (mp-20071) 0.0000 0.082 1
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: Ti_pv Co Ge_d
Final Energy/Atom
-7.1814 eV
Corrected Energy
-28.7258 eV
-28.7258 eV = -28.7258 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169468
  • 623633
  • 169469
  • 52989
  • 623637
Submitted by
User remarks:
  • Cobalt titanium germanide (1/2/1)
  • 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)