Li5Fe3(CuO5)2

高熵材料 HEA

MP-ID: mp-886266 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Fe3(CuO5)2

MP-ID

mp-886266

Elements

Sites

Density

4.3824

g/cm³

Volume

185.41

Å³

Cell a

5.1174

Cell b

5.1325

Cell c

7.9023

α Angle

108.76

β Angle

102.21

γ Angle

100.01

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
12.35	7.1683	64.7	(0,0,1)
18.35	4.8360	43.7	(0,1,-1)
18.38	4.8279	60.1	(1,0,0)
18.92	4.6911	2.0	(0,1,0)
18.99	4.6731	70.9	(1,0,-1)
22.72	3.9141	34.0	(1,-1,0)
26.29	3.3894	47.4	(0,1,1)
27.07	3.2940	4.1	(1,1,-1)
29.82	2.9959	22.2	(1,1,0)
29.88	2.9903	21.1	(1,1,-2)
32.53	2.7527	11.4	(1,-1,2)
35.21	2.5492	9.2	(1,0,2)
35.24	2.5469	22.6	(0,1,-3)
35.25	2.5461	18.0	(1,-1,-2)
35.57	2.5243	9.3	(0,2,-1)
35.68	2.5163	9.7	(2,0,-1)
37.18	2.4180	1.5	(0,2,-2)
37.65	2.3894	4.7	(0,0,3)
38.02	2.3667	4.5	(1,-2,0)
38.11	2.3611	5.9	(2,-1,-1)
38.53	2.3365	100.0	(2,0,-2)
40.43	2.2308	16.3	(1,-2,2)
40.48	2.2284	2.8	(2,-1,1)
42.77	2.1143	76.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

1.16935

eV/atom

Energy/atom

-3.46228

eV/atom

Energy above Hull

2.9166

eV/atom

Uncorrected Energy

-2.7804

eV/atom

Volume/atom

9.27

Å³

c/a Ratio

1.5442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.4455

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050940

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

3.2776

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0572

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabylbe aaabzhqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886266

Reference Citation

The crystal structure and related material properties of Li5Fe3(CuO5)2 were obtained from the Materials Project database (MP-ID: mp-886266, 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(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11735500
_cell_length_b   5.13252734
_cell_length_c   7.90227963
_cell_angle_alpha   108.75993853
_cell_angle_beta   102.21008405
_cell_angle_gamma   100.00627970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe3(CuO5)2
_chemical_formula_sum   'Li5 Fe3 Cu2 O10'
_cell_volume   185.41030646
_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  0.38382500  0.07371800  0.41448000  1.0
  Li  Li1  1  0.83043500  0.73232100  0.77637700  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.16956500  0.26767900  0.22362300  1.0
  Li  Li4  1  0.61617500  0.92628200  0.58552000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.91615100  0.11937700  0.88566500  1.0
  Fe  Fe7  1  0.08384900  0.88062300  0.11433500  1.0
  Cu  Cu8  1  0.71768000  0.31686400  0.68952400  1.0
  Cu  Cu9  1  0.28232000  0.68313600  0.31047600  1.0
  O  O10  1  0.32488000  0.38311600  0.86177600  1.0
  O  O11  1  0.44440000  0.82118100  0.94546100  1.0
  O  O12  1  0.04661100  0.22378600  0.54457400  1.0
  O  O13  1  0.76709500  0.01639500  0.23270800  1.0
  O  O14  1  0.12451800  0.57312900  0.66191800  1.0
  O  O15  1  0.87548200  0.42687100  0.33808200  1.0
  O  O16  1  0.23290500  0.98360500  0.76729200  1.0
  O  O17  1  0.95338900  0.77621400  0.45542600  1.0
  O  O18  1  0.55560000  0.17881900  0.05453900  1.0
  O  O19  1  0.67512000  0.61688400  0.13822400  1.0

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