Li2Fe3CoO8

High-Entropy Materials HEA

MP-ID: mp-759180 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2Fe3CoO8

MP-ID

mp-759180

Elements

Sites

Density

4.1162

g/cm³

Volume

148.60

Å³

Cell a

5.1032

Cell b

5.9845

Cell c

5.8895

α Angle

60.52

β Angle

90.00

γ Angle

74.07

Space Group

C2/m

Point Group

2/m

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
17.94	4.9441	100.0	(0,1,0)
18.32	4.8429	1.2	(1,0,0)
35.68	2.5161	23.0	(1,1,2)
35.78	2.5095	11.6	(2,1,0)
36.34	2.4721	4.2	(0,2,0)
37.13	2.4215	3.3	(2,0,0)
37.35	2.4075	3.1	(1,2,2)
37.35	2.4075	3.1	(1,0,-2)
42.92	2.1072	18.9	(1,-2,-2)
42.92	2.1072	18.9	(1,0,2)
43.28	2.0904	18.4	(2,2,0)
46.68	1.9458	3.5	(2,-1,0)
47.13	1.9284	3.4	(1,3,2)
47.13	1.9284	3.4	(1,1,-2)
55.78	1.6480	1.4	(0,3,0)
56.28	1.6346	5.0	(1,-3,-2)
56.28	1.6346	5.0	(1,-1,2)
56.81	1.6207	4.8	(2,3,0)
61.47	1.5084	4.9	(2,-2,0)
62.06	1.4955	4.8	(1,4,2)
62.06	1.4955	4.8	(1,2,-2)
63.12	1.4729	10.1	(3,0,-2)
63.15	1.4724	5.1	(0,2,4)
66.00	1.4156	2.3	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-1.60729

eV/atom

Energy/atom

-7.03194

eV/atom

Energy above Hull

0.0700

eV/atom

Uncorrected Energy

-6.0389

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.1541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100950

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

6.2572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9701

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnim aaaeciqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759180

Reference Citation

The crystal structure and related material properties of Li2Fe3CoO8 were obtained from the Materials Project database (MP-ID: mp-759180, 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_Li2Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10319604
_cell_length_b   5.98448037
_cell_length_c   5.88946903
_cell_angle_alpha   60.52379186
_cell_angle_beta   90.00000092
_cell_angle_gamma   74.06864254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CoO8
_chemical_formula_sum   'Li2 Fe3 Co1 O8'
_cell_volume   148.59579938
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.24592300  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.75407700  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  O  O6  1  0.21849600  0.29425700  0.34090900  1.0
  O  O7  1  0.21849600  0.29425700  0.86483400  1.0
  O  O8  1  0.24405900  0.71191600  0.89404200  1.0
  O  O9  1  0.24896000  0.71476300  0.39261800  1.0
  O  O10  1  0.75104000  0.28523700  0.60738200  1.0
  O  O11  1  0.75594100  0.28808400  0.10595800  1.0
  O  O12  1  0.78150400  0.70574300  0.13516600  1.0
  O  O13  1  0.78150400  0.70574300  0.65909100  1.0

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