Li3Co2(GeO4)3

高熵材料 HEA

MP-ID: mp-1013807 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Li3Co2(GeO4)3

MP-ID

mp-1013807

Elements

Sites

Density

4.3666

g/cm³

Volume

834.49

Å³

Cell a

10.2726

Cell b

10.2726

Cell c

10.2726

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3d

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.32	4.8426	100.0	(1,1,0)
21.19	4.1938	29.2	(2,0,0)
28.15	3.1702	84.6	(2,1,0)
30.14	2.9654	67.0	(2,2,-2)
33.79	2.6524	91.9	(3,1,-1)
35.50	2.5289	59.7	(2,1,1)
37.13	2.4213	68.3	(2,2,0)
38.71	2.3263	8.9	(3,1,0)
41.71	2.1657	4.8	(3,2,-1)
47.24	1.9242	5.8	(3,2,0)
48.54	1.8755	9.4	(4,2,-2)
52.31	1.7489	19.1	(4,2,-1)
53.52	1.7121	8.5	(2,2,2)
55.90	1.6449	37.9	(5,1,-1)
57.06	1.6142	17.2	(4,1,1)
58.20	1.5851	78.9	(4,2,0)
61.56	1.5065	19.4	(5,1,0)
62.66	1.4827	20.2	(4,4,-4)
65.88	1.4178	10.0	(4,2,1)
66.94	1.3979	2.6	(4,4,-2)
70.06	1.3431	8.2	(5,2,0)
71.08	1.3262	20.0	(6,2,-2)
73.12	1.2942	17.3	(5,3,-1)
74.13	1.2791	14.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-1.71170

eV/atom

Energy/atom

-6.37361

eV/atom

Energy above Hull

0.1600

eV/atom

Uncorrected Energy

-5.7976

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.5320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9545

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfryh aaaefhcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013807

Reference Citation

The crystal structure and related material properties of Li3Co2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1013807, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3Co2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.27259935
_cell_length_b   10.27259935
_cell_length_c   10.27259935
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(GeO4)3
_chemical_formula_sum   'Li12 Co8 Ge12 O48'
_cell_volume   834.48620129
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.75000000  0.62500000  0.87500000  1.0
  Li  Li1  1  0.25000000  0.87500000  0.62500000  1.0
  Li  Li2  1  0.62500000  0.25000000  0.87500000  1.0
  Li  Li3  1  0.87500000  0.75000000  0.62500000  1.0
  Li  Li4  1  0.87500000  0.62500000  0.25000000  1.0
  Li  Li5  1  0.62500000  0.87500000  0.75000000  1.0
  Li  Li6  1  0.25000000  0.37500000  0.12500000  1.0
  Li  Li7  1  0.75000000  0.12500000  0.37500000  1.0
  Li  Li8  1  0.37500000  0.75000000  0.12500000  1.0
  Li  Li9  1  0.12500000  0.25000000  0.37500000  1.0
  Li  Li10  1  0.12500000  0.37500000  0.75000000  1.0
  Li  Li11  1  0.37500000  0.12500000  0.25000000  1.0
  Co  Co12  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co13  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co14  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co15  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co16  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co17  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co18  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co19  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge20  1  0.37500000  0.62500000  0.75000000  1.0
  Ge  Ge21  1  0.62500000  0.37500000  0.25000000  1.0
  Ge  Ge22  1  0.62500000  0.75000000  0.37500000  1.0
  Ge  Ge23  1  0.25000000  0.12500000  0.87500000  1.0
  Ge  Ge24  1  0.87500000  0.25000000  0.12500000  1.0
  Ge  Ge25  1  0.75000000  0.37500000  0.62500000  1.0
  Ge  Ge26  1  0.25000000  0.62500000  0.37500000  1.0
  Ge  Ge27  1  0.75000000  0.87500000  0.12500000  1.0
  Ge  Ge28  1  0.12500000  0.75000000  0.87500000  1.0
  Ge  Ge29  1  0.37500000  0.25000000  0.62500000  1.0
  Ge  Ge30  1  0.87500000  0.12500000  0.75000000  1.0
  Ge  Ge31  1  0.12500000  0.87500000  0.25000000  1.0
  O  O32  1  0.52177200  0.40362600  0.82443600  1.0
  O  O33  1  0.82443600  0.52177200  0.40362600  1.0
  O  O34  1  0.80266400  0.88185500  0.97822800  1.0
  O  O35  1  0.42080900  0.09637400  0.61814500  1.0
  O  O36  1  0.88185500  0.40362600  0.07919100  1.0
  O  O37  1  0.67556400  0.07919100  0.69733600  1.0
  O  O38  1  0.82443600  0.80266400  0.42080900  1.0
  O  O39  1  0.40362600  0.82443600  0.52177200  1.0
  O  O40  1  0.61814500  0.69733600  0.52177200  1.0
  O  O41  1  0.42080900  0.82443600  0.80266400  1.0
  O  O42  1  0.40362600  0.07919100  0.88185500  1.0
  O  O43  1  0.09637400  0.97822800  0.67556400  1.0
  O  O44  1  0.97822800  0.67556400  0.09637400  1.0
  O  O45  1  0.80266400  0.42080900  0.82443600  1.0
  O  O46  1  0.52177200  0.61814500  0.69733600  1.0
  O  O47  1  0.69733600  0.52177200  0.61814500  1.0
  O  O48  1  0.07919100  0.88185500  0.40362600  1.0
  O  O49  1  0.97822800  0.80266400  0.88185500  1.0
  O  O50  1  0.07919100  0.69733600  0.67556400  1.0
  O  O51  1  0.38185500  0.30266400  0.47822800  1.0
  O  O52  1  0.61814500  0.42080900  0.09637400  1.0
  O  O53  1  0.09637400  0.61814500  0.42080900  1.0
  O  O54  1  0.69733600  0.67556400  0.07919100  1.0
  O  O55  1  0.67556400  0.09637400  0.97822800  1.0
  O  O56  1  0.47822800  0.59637400  0.17556400  1.0
  O  O57  1  0.17556400  0.47822800  0.59637400  1.0
  O  O58  1  0.19733600  0.11814500  0.02177200  1.0
  O  O59  1  0.57919100  0.90362600  0.38185500  1.0
  O  O60  1  0.11814500  0.59637400  0.92080900  1.0
  O  O61  1  0.32443600  0.92080900  0.30266400  1.0
  O  O62  1  0.17556400  0.19733600  0.57919100  1.0
  O  O63  1  0.59637400  0.17556400  0.47822800  1.0
  O  O64  1  0.32443600  0.90362600  0.02177200  1.0
  O  O65  1  0.30266400  0.32443600  0.92080900  1.0
  O  O66  1  0.90362600  0.38185500  0.57919100  1.0
  O  O67  1  0.11814500  0.02177200  0.19733600  1.0
  O  O68  1  0.38185500  0.57919100  0.90362600  1.0
  O  O69  1  0.92080900  0.30266400  0.32443600  1.0
  O  O70  1  0.02177200  0.19733600  0.11814500  1.0
  O  O71  1  0.92080900  0.11814500  0.59637400  1.0
  O  O72  1  0.30266400  0.47822800  0.38185500  1.0
  O  O73  1  0.47822800  0.38185500  0.30266400  1.0
  O  O74  1  0.19733600  0.57919100  0.17556400  1.0
  O  O75  1  0.02177200  0.32443600  0.90362600  1.0
  O  O76  1  0.90362600  0.02177200  0.32443600  1.0
  O  O77  1  0.59637400  0.92080900  0.11814500  1.0
  O  O78  1  0.57919100  0.17556400  0.19733600  1.0
  O  O79  1  0.88185500  0.97822800  0.80266400  1.0

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