Li4Fe2Cu3O10

高熵材料 HEA

MP-ID: mp-849416 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Fe2Cu3O10

MP-ID

mp-849416

Elements

Sites

Density

4.3158

g/cm³

Volume

188.56

Å³

Cell a

5.0210

Cell b

5.5017

Cell c

7.6537

α Angle

102.27

β Angle

103.06

γ Angle

106.53

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
12.43	7.1205	100.0	(0,0,1)
18.31	4.8448	75.6	(0,1,-1)
19.37	4.5828	37.2	(1,0,0)
21.17	4.1977	31.7	(1,-1,0)
24.25	3.6696	2.0	(1,-1,-1)
24.49	3.6353	15.2	(0,1,1)
26.60	3.3516	24.5	(1,0,-2)
30.62	2.9198	17.7	(1,1,0)
31.72	2.8212	10.3	(1,1,-2)
32.43	2.7606	21.6	(1,-1,-2)
33.54	2.6719	7.5	(1,-1,2)
34.06	2.6324	10.1	(0,2,-1)
34.11	2.6287	19.1	(1,-2,0)
34.76	2.5810	1.1	(1,-2,1)
35.65	2.5186	1.4	(0,2,0)
36.38	2.4693	7.5	(1,0,2)
36.76	2.4446	2.4	(0,1,-3)
36.85	2.4391	7.5	(2,-1,-1)
36.94	2.4333	14.3	(1,0,-3)
36.99	2.4302	14.9	(2,-1,0)
37.11	2.4224	14.4	(0,2,-2)
37.33	2.4091	13.6	(1,1,1)
37.37	2.4064	9.5	(2,0,-1)
37.91	2.3735	4.3	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.45358

eV/atom

Energy/atom

-5.99847

eV/atom

Energy above Hull

0.0978

eV/atom

Uncorrected Energy

-5.3994

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

1.5243

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

5.5164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0274

smaller = more stable mixing

VEC

4.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.953

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznpi aaadxrid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849416

Reference Citation

The crystal structure and related material properties of Li4Fe2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-849416, 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_Li4Fe2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02102200
_cell_length_b   5.50173449
_cell_length_c   7.65365818
_cell_angle_alpha   102.27114832
_cell_angle_beta   103.06189045
_cell_angle_gamma   106.53416195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Cu3O10
_chemical_formula_sum   'Li4 Fe2 Cu3 O10'
_cell_volume   188.56414978
_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  0.21794800  0.90432400  0.39791500  1.0
  Li  Li1  1  0.39363700  0.29446700  0.77153600  1.0
  Li  Li2  1  0.60636300  0.70553300  0.22846400  1.0
  Li  Li3  1  0.78205200  0.09567600  0.60208500  1.0
  Fe  Fe4  1  0.09406900  0.67811900  0.68684600  1.0
  Fe  Fe5  1  0.90593100  0.32188100  0.31315400  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.69608900  0.89147800  0.90213500  1.0
  Cu  Cu8  1  0.30391100  0.10852200  0.09786500  1.0
  O  O9  1  0.05097300  0.05310600  0.85436000  1.0
  O  O10  1  0.33796400  0.65779900  0.91647000  1.0
  O  O11  1  0.11272600  0.30944800  0.53753000  1.0
  O  O12  1  0.44979100  0.91545400  0.68517100  1.0
  O  O13  1  0.21172800  0.51898700  0.23674500  1.0
  O  O14  1  0.78827200  0.48101300  0.76325500  1.0
  O  O15  1  0.55020900  0.08454600  0.31482900  1.0
  O  O16  1  0.88727400  0.69055200  0.46247000  1.0
  O  O17  1  0.66203600  0.34220100  0.08353000  1.0
  O  O18  1  0.94902700  0.94689400  0.14564000  1.0

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