Li5Fe2Cu5O12

High-Entropy Materials HEA

MP-ID: mp-771192 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Fe2Cu5O12

MP-ID

mp-771192

Elements

Sites

Density

4.8005

g/cm³

Volume

226.96

Å³

Cell a

5.0621

Cell b

5.0621

Cell c

9.7130

α Angle

88.85

β Angle

91.15

γ Angle

65.85

Space Group

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
9.11	9.7064	25.0	(0,0,1)
18.28	4.8532	52.8	(0,0,2)
19.22	4.6169	9.4	(1,0,0)
20.91	4.2490	26.0	(1,1,0)
21.05	4.2202	27.4	(1,0,-1)
21.57	4.1201	54.1	(1,0,1)
22.85	3.8924	10.1	(1,1,1)
26.23	3.3980	5.8	(1,0,-2)
27.07	3.2946	7.0	(1,0,2)
27.57	3.2355	2.5	(0,0,3)
27.91	3.1969	14.6	(1,1,2)
32.56	2.7496	11.6	(1,-1,0)
33.32	2.6890	14.8	(1,0,-3)
33.55	2.6715	1.1	(1,-1,-1)
34.22	2.6203	3.0	(1,-1,1)
34.33	2.6119	19.7	(1,0,3)
34.85	2.5742	1.9	(1,1,3)
35.65	2.5182	2.5	(2,1,0)
36.72	2.4476	13.9	(2,1,-1)
36.98	2.4311	22.1	(1,-1,-2)
37.03	2.4276	45.1	(2,1,1)
37.05	2.4266	23.7	(0,0,4)
38.21	2.3554	100.0	(1,-1,2)
39.02	2.3084	13.2	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.43919

eV/atom

Energy/atom

-5.87070

eV/atom

Energy above Hull

0.0915

eV/atom

Uncorrected Energy

-5.3392

eV/atom

Volume/atom

9.46

Å³

c/a Ratio

1.9188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0361

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.035410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

10.0406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0172

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhkk aaaefjdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771192

Reference Citation

The crystal structure and related material properties of Li5Fe2Cu5O12 were obtained from the Materials Project database (MP-ID: mp-771192, 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_Li5Fe2Cu5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06209788
_cell_length_b   5.06209791
_cell_length_c   9.71302780
_cell_angle_alpha   88.85247018
_cell_angle_beta   91.14752767
_cell_angle_gamma   65.85101243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe2Cu5O12
_chemical_formula_sum   'Li5 Fe2 Cu5 O12'
_cell_volume   226.95843650
_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  0.16765400  0.66465000  0.50637100  1.0
  Li  Li1  1  0.32349400  0.84637800  0.99502400  1.0
  Li  Li2  1  0.66465000  0.16765400  0.99362900  1.0
  Li  Li3  1  0.84637800  0.32349400  0.50497600  1.0
  Li  Li4  1  0.91371900  0.91371900  0.75000000  1.0
  Fe  Fe5  1  0.24478400  0.24478400  0.75000000  1.0
  Fe  Fe6  1  0.74932700  0.74932700  0.25000000  1.0
  Cu  Cu7  1  0.07787100  0.07787100  0.25000000  1.0
  Cu  Cu8  1  0.99344600  0.51497500  0.99908700  1.0
  Cu  Cu9  1  0.51497500  0.99344600  0.50091300  1.0
  Cu  Cu10  1  0.42023000  0.42023000  0.25000000  1.0
  Cu  Cu11  1  0.58388400  0.58388400  0.75000000  1.0
  O  O12  1  0.98394500  0.21293900  0.88606200  1.0
  O  O13  1  0.21293900  0.98394500  0.61393800  1.0
  O  O14  1  0.10002300  0.40172900  0.34888600  1.0
  O  O15  1  0.40172900  0.10002300  0.15111400  1.0
  O  O16  1  0.30464300  0.52524500  0.87006300  1.0
  O  O17  1  0.52524500  0.30464300  0.62993700  1.0
  O  O18  1  0.48209000  0.68244200  0.37800100  1.0
  O  O19  1  0.68244200  0.48209000  0.12199900  1.0
  O  O20  1  0.57464800  0.90647000  0.85203000  1.0
  O  O21  1  0.90647000  0.57464800  0.64797000  1.0
  O  O22  1  0.81754600  0.00786700  0.38409300  1.0
  O  O23  1  0.00786700  0.81754600  0.11590700  1.0

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