Li5Fe3(CoO5)2

高熵材料 HEA

MP-ID: mp-796968 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Fe3(CoO5)2

MP-ID

mp-796968

Elements

Sites

Density

4.2627

g/cm³

Volume

187.02

Å³

Cell a

5.0679

Cell b

5.1864

Cell c

7.9188

α Angle

107.83

β Angle

100.98

γ Angle

101.44

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.19	7.2598	82.7	(0,0,1)
18.31	4.8452	31.4	(0,1,-1)
18.55	4.7837	80.7	(1,0,0)
18.69	4.7473	1.9	(0,1,0)
19.28	4.6046	66.8	(1,0,-1)
22.47	3.9565	35.9	(1,-1,0)
25.84	3.4484	51.4	(0,1,1)
27.49	3.2448	4.2	(1,1,-1)
29.94	2.9846	18.9	(1,1,0)
30.40	2.9406	6.5	(1,1,-2)
32.19	2.7811	14.9	(1,-1,2)
34.77	2.5798	18.8	(1,-1,-2)
34.82	2.5768	9.5	(1,0,2)
35.09	2.5575	31.0	(0,1,-3)
35.33	2.5403	12.1	(0,2,-1)
36.24	2.4788	14.9	(2,0,-1)
37.11	2.4226	3.6	(0,2,-2)
37.15	2.4200	7.1	(0,0,3)
37.38	2.4056	5.9	(1,-2,0)
38.13	2.3603	7.0	(2,-1,-1)
39.13	2.3023	100.0	(2,0,-2)
39.99	2.2546	17.4	(1,-2,2)
40.34	2.2359	2.7	(2,-1,1)
42.29	2.1373	88.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

1.09902

eV/atom

Energy/atom

-3.83604

eV/atom

Energy above Hull

2.9643

eV/atom

Uncorrected Energy

-2.9903

eV/atom

Volume/atom

9.35

Å³

c/a Ratio

1.5625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.1725

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

1.6310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0583

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.629

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtiyq aaabwbjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796968

Reference Citation

The crystal structure and related material properties of Li5Fe3(CoO5)2 were obtained from the Materials Project database (MP-ID: mp-796968, 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_Li5Fe3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06787000
_cell_length_b   5.18634902
_cell_length_c   7.91874959
_cell_angle_alpha   107.83241005
_cell_angle_beta   100.98262989
_cell_angle_gamma   101.44069854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe3(CoO5)2
_chemical_formula_sum   'Li5 Fe3 Co2 O10'
_cell_volume   187.02443458
_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  0.38720600  0.08645500  0.41311500  1.0
  Li  Li1  1  0.83334600  0.74086000  0.77244500  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.16665400  0.25914000  0.22755500  1.0
  Li  Li4  1  0.61279400  0.91354500  0.58688500  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.90635100  0.10839700  0.89256100  1.0
  Fe  Fe7  1  0.09364900  0.89160300  0.10743900  1.0
  Co  Co8  1  0.73385700  0.32625900  0.68267800  1.0
  Co  Co9  1  0.26614300  0.67374100  0.31732200  1.0
  O  O10  1  0.32092600  0.38483000  0.86372000  1.0
  O  O11  1  0.44390500  0.81713200  0.94877300  1.0
  O  O12  1  0.04332700  0.22221400  0.54581900  1.0
  O  O13  1  0.75731500  0.00390500  0.23495900  1.0
  O  O14  1  0.11544500  0.56984000  0.66382600  1.0
  O  O15  1  0.88455500  0.43016000  0.33617400  1.0
  O  O16  1  0.24268500  0.99609500  0.76504100  1.0
  O  O17  1  0.95667300  0.77778600  0.45418100  1.0
  O  O18  1  0.55609500  0.18286800  0.05122700  1.0
  O  O19  1  0.67907400  0.61517000  0.13628000  1.0

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