material

LiCo2Ge
ID:

mp-13914
DOI:

10.17188/1189807

Tags: Lithium cobalt germanium (1:2:1)

Material Details

Final Magnetic Moment
0.007 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.224 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
7.43 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

Electronic Structure

Topological data for ICSD ID 25324 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
C (mp-48) <0 0 1> <1 1 1> 0.000 163.6
InP (mp-20351) <1 0 0> <1 0 0> 0.002 283.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 157.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.006 163.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.006 157.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.008 218.1
Au (mp-81) <1 0 0> <1 0 0> 0.016 157.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.019 163.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.030 283.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.034 218.1
Ag (mp-124) <1 1 0> <1 1 0> 0.043 267.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.044 63.0
Mg (mp-153) <1 0 0> <1 0 0> 0.058 251.8
Ag (mp-124) <1 0 0> <1 0 0> 0.063 157.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.073 283.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.076 63.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.079 94.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.080 163.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.080 44.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.081 63.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.092 133.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.113 283.3
Au (mp-81) <1 1 0> <1 1 0> 0.115 267.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.129 157.4
C (mp-66) <1 0 0> <1 0 0> 0.131 63.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.140 31.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.145 251.8
AlN (mp-661) <0 0 1> <1 0 0> 0.150 314.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.176 157.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.177 133.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.177 220.4
GaN (mp-804) <1 1 0> <1 1 0> 0.179 89.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.179 157.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.186 31.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.187 283.3
BN (mp-984) <1 0 1> <1 1 0> 0.188 178.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.203 311.6
CdS (mp-672) <1 0 0> <1 1 0> 0.204 311.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.216 44.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.216 63.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.219 157.4
GaN (mp-804) <1 0 0> <1 0 0> 0.219 251.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.231 63.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.231 89.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.248 89.0
CdS (mp-672) <0 0 1> <1 1 0> 0.255 311.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.267 44.5
WS2 (mp-224) <1 1 1> <1 0 0> 0.279 157.4
GaN (mp-804) <1 1 1> <1 1 0> 0.282 311.6
C (mp-48) <1 1 0> <1 1 0> 0.287 133.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
243 107 107 0 0 0
107 243 107 0 0 0
107 107 243 0 0 0
0 0 0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.7 -1.7 0 0 0
-1.7 5.7 -1.7 0 0 0
-1.7 -1.7 5.7 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
97 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfGaNi2 (mp-3498) 0.0000 0.009 3
AlCrFe2 (mp-16495) 0.0000 0.017 3
NiSnRh2 (mp-11519) 0.0000 0.032 3
Mn2SnW (mp-22610) 0.0000 0.159 3
TbInCu2 (mp-22685) 0.0000 0.017 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VGaFeCo (mp-1066581) 0.0000 0.029 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
Na3As (mp-8860) 0.0000 0.044 2
CeMg3 (mp-1798) 0.0000 0.003 2
LaMg3 (mp-2306) 0.0000 0.063 2
Li3Hg (mp-1646) 0.0000 0.000 2
Cs3Sb (mp-10378) 0.0000 0.000 2
Eu (mp-20071) 0.0000 0.085 1
Th (mp-11343) 0.0000 0.161 1
Ba (mp-122) 0.0000 0.000 1
Np (mp-10207) 0.0000 0.447 1
Gd (mp-11421) 0.0000 0.088 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: Li_sv Co Ge_d
Final Energy/Atom
-5.4094 eV
Corrected Energy
-21.6376 eV
Uncorrected energy = -21.6376 eV Corrected energy = -21.6376 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 25324
Submitted by
User remarks:
  • Lithium cobalt germanium (1:2:1)

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)