Li3Co3(Ge3O8)2

High-Entropy Materials HEA

MP-ID: mp-772493 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li3Co3(Ge3O8)2

MP-ID

mp-772493

Elements

Sites

Density

4.9537

g/cm³

Volume

596.31

Å³

Cell a

8.4208

Cell b

8.4094

Cell c

8.4209

α Angle

89.94

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
10.52	8.4094	18.9	(0,1,0)
14.88	5.9544	52.8	(1,0,1)
14.88	5.9536	16.3	(0,1,1)
14.89	5.9504	33.9	(1,1,0)
14.90	5.9473	18.0	(0,1,-1)
18.25	4.8613	74.6	(1,1,1)
18.26	4.8579	71.8	(1,1,-1)
21.10	4.2105	6.1	(0,0,2)
21.10	4.2104	6.1	(2,0,0)
21.13	4.2047	6.1	(0,2,0)
23.62	3.7665	2.3	(0,1,2)
23.62	3.7659	25.6	(1,0,2)
23.63	3.7659	26.6	(2,0,1)
23.63	3.7649	35.1	(2,1,0)
23.64	3.7634	14.3	(0,2,1)
23.64	3.7633	33.2	(0,1,-2)
23.65	3.7618	26.6	(1,2,0)
23.66	3.7602	11.8	(0,2,-1)
25.91	3.4382	12.4	(1,1,2)
25.92	3.4376	12.6	(2,1,1)
25.93	3.4364	12.9	(2,1,-1)
25.93	3.4359	39.2	(1,2,1)
25.93	3.4358	13.3	(1,1,-2)
30.01	2.9772	47.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.96827

eV/atom

Energy/atom

-6.75515

eV/atom

Energy above Hull

0.0589

eV/atom

Uncorrected Energy

-6.1871

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0294

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3824

J/mol·K

Ω Parameter

0.6873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.025%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8966

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.220

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8140

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzikr aaaegeyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772493

Reference Citation

The crystal structure and related material properties of Li3Co3(Ge3O8)2 were obtained from the Materials Project database (MP-ID: mp-772493, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Co3(Ge3O8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42075000
_cell_length_b   8.40941300
_cell_length_c   8.42091469
_cell_angle_alpha   89.93950576
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co3(Ge3O8)2
_chemical_formula_sum   'Li6 Co6 Ge12 O32'
_cell_volume   596.31465360
_cell_formula_units_Z   2
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  0.00030700  0.00059600  0.75009200  1.0
  Li  Li1  1  0.50030700  0.99940400  0.24990800  1.0
  Li  Li2  1  0.12579100  0.87682800  0.12337500  1.0
  Li  Li3  1  0.87535200  0.62738200  0.62616100  1.0
  Li  Li4  1  0.37535200  0.37261800  0.37383900  1.0
  Li  Li5  1  0.62579100  0.12317200  0.87662500  1.0
  Co  Co6  1  0.75112100  0.75276800  0.99872100  1.0
  Co  Co7  1  0.24762700  0.74883900  0.49789200  1.0
  Co  Co8  1  0.50248700  0.49683000  0.74796400  1.0
  Co  Co9  1  0.00248700  0.50317000  0.25203600  1.0
  Co  Co10  1  0.74762700  0.25116100  0.50210800  1.0
  Co  Co11  1  0.25112100  0.24723200  0.00127900  1.0
  Ge  Ge12  1  0.87527500  0.87354500  0.37947800  1.0
  Ge  Ge13  1  0.37169700  0.87900500  0.88056000  1.0
  Ge  Ge14  1  0.63140300  0.87609200  0.62655000  1.0
  Ge  Ge15  1  0.62493700  0.62505300  0.37793800  1.0
  Ge  Ge16  1  0.37263000  0.62918300  0.12711900  1.0
  Ge  Ge17  1  0.12128400  0.63241100  0.87378700  1.0
  Ge  Ge18  1  0.87263000  0.37081700  0.87288100  1.0
  Ge  Ge19  1  0.62128400  0.36758900  0.12621300  1.0
  Ge  Ge20  1  0.12493700  0.37494700  0.62206200  1.0
  Ge  Ge21  1  0.87169700  0.12099500  0.11944000  1.0
  Ge  Ge22  1  0.37527500  0.12645500  0.62052200  1.0
  Ge  Ge23  1  0.13140300  0.12390800  0.37345000  1.0
  O  O24  1  0.60538000  0.87067100  0.85170700  1.0
  O  O25  1  0.63877400  0.85994200  0.38902200  1.0
  O  O26  1  0.14524200  0.85215600  0.87066800  1.0
  O  O27  1  0.10119600  0.89294800  0.37801700  1.0
  O  O28  1  0.87215900  0.89643400  0.14573400  1.0
  O  O29  1  0.85192600  0.87928400  0.60549500  1.0
  O  O30  1  0.37912900  0.85474300  0.10120600  1.0
  O  O31  1  0.38836900  0.88752000  0.63830900  1.0
  O  O32  1  0.89674500  0.60500500  0.87784200  1.0
  O  O33  1  0.61201300  0.61130300  0.13839200  1.0
  O  O34  1  0.85612600  0.64725000  0.37225000  1.0
  O  O35  1  0.62146800  0.64300400  0.60270600  1.0
  O  O36  1  0.36232900  0.63604200  0.88737000  1.0
  O  O37  1  0.14771800  0.62165100  0.10563300  1.0
  O  O38  1  0.39373400  0.62776300  0.35235700  1.0
  O  O39  1  0.12777900  0.60132600  0.64328800  1.0
  O  O40  1  0.86232900  0.36395800  0.11263000  1.0
  O  O41  1  0.89373400  0.37223700  0.64764300  1.0
  O  O42  1  0.64771800  0.37834900  0.89436700  1.0
  O  O43  1  0.62777900  0.39867400  0.35671200  1.0
  O  O44  1  0.39674500  0.39499500  0.12215800  1.0
  O  O45  1  0.35612600  0.35275000  0.62775000  1.0
  O  O46  1  0.11201300  0.38869700  0.86160800  1.0
  O  O47  1  0.12146800  0.35699600  0.39729400  1.0
  O  O48  1  0.87912900  0.14525700  0.89879400  1.0
  O  O49  1  0.88836900  0.11248000  0.36169100  1.0
  O  O50  1  0.64524200  0.14784400  0.12933200  1.0
  O  O51  1  0.60119600  0.10705200  0.62198300  1.0
  O  O52  1  0.37215900  0.10356600  0.85426600  1.0
  O  O53  1  0.35192600  0.12071600  0.39450500  1.0
  O  O54  1  0.10538000  0.12932900  0.14829300  1.0
  O  O55  1  0.13877400  0.14005800  0.61097800  1.0

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