Li6Fe5CuO12

高熵材料 HEA

MP-ID: mp-867783 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li6Fe5CuO12

MP-ID

mp-867783

Elements

Sites

Density

4.0714

g/cm³

Volume

235.09

Å³

Cell a

5.1740

Cell b

5.1740

Cell c

10.1612

α Angle

89.81

β Angle

89.81

γ Angle

120.20

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
17.46	5.0805	100.0	(0,0,0,2)
34.78	2.5791	8.1	(1,1,-2,0)
35.33	2.5402	5.0	(0,0,0,4)
35.79	2.5090	21.1	(2,-1,-1,1)
35.85	2.5050	14.4	(2,-1,-1,-1)
35.86	2.5039	1.4	(1,1,-2,1)
39.02	2.3085	2.6	(2,-1,-1,2)
39.06	2.3061	11.7	(1,1,-2,2)
39.13	2.3022	5.5	(2,-1,-1,-2)
39.28	2.2935	11.1	(1,1,-2,-2)
43.97	2.0592	19.8	(2,-1,-1,3)
43.98	2.0587	2.1	(1,1,-2,3)
44.12	2.0525	22.1	(2,-1,-1,-3)
44.29	2.0453	1.3	(1,1,-2,-3)
50.24	1.8160	6.8	(1,1,-2,4)
50.61	1.8037	6.8	(1,1,-2,-4)
54.16	1.6935	1.9	(0,0,0,6)
57.58	1.6007	11.8	(2,-1,-1,5)
57.79	1.5955	7.9	(2,-1,-1,-5)
62.08	1.4951	6.2	(3,-3,0,0)
62.97	1.4760	8.2	(3,0,-3,1)
63.09	1.4735	10.1	(3,0,-3,-1)
65.03	1.4343	4.6	(3,-3,0,2)
65.76	1.4200	2.3	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-1.78680

eV/atom

Energy/atom

-6.67340

eV/atom

Energy above Hull

0.0757

eV/atom

Uncorrected Energy

-5.8599

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

1.9639

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.6095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.108930

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

1.1524

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5807

J/mol·K

Ω Parameter

2.4099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0594

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8313

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdvw aaaczwni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867783

Reference Citation

The crystal structure and related material properties of Li6Fe5CuO12 were obtained from the Materials Project database (MP-ID: mp-867783, 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_Li6Fe5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17397741
_cell_length_b   5.17397741
_cell_length_c   10.16114886
_cell_angle_alpha   89.80705411
_cell_angle_beta   89.80705411
_cell_angle_gamma   120.19936913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe5CuO12
_chemical_formula_sum   'Li6 Fe5 Cu1 O12'
_cell_volume   235.09132046
_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  0.98474200  0.66294900  0.27481100  1.0
  Li  Li1  1  0.66294900  0.98474300  0.27481100  1.0
  Li  Li2  1  0.69412200  0.69412200  0.72179700  1.0
  Li  Li3  1  0.30587800  0.30587800  0.27820300  1.0
  Li  Li4  1  0.33705100  0.01525700  0.72518900  1.0
  Li  Li5  1  0.01525700  0.33705100  0.72518900  1.0
  Fe  Fe6  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe7  1  0.66345500  0.33654500  0.50000000  1.0
  Fe  Fe8  1  0.33654500  0.66345500  0.50000000  1.0
  Fe  Fe9  1  0.83248600  0.16751400  0.00000000  1.0
  Fe  Fe10  1  0.16751400  0.83248600  0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  O  O12  1  0.84386500  0.84386500  0.89494700  1.0
  O  O13  1  0.84143800  0.51023500  0.10179700  1.0
  O  O14  1  0.51023500  0.84143800  0.10179700  1.0
  O  O15  1  0.99208700  0.32929200  0.38899100  1.0
  O  O16  1  0.32929200  0.99208700  0.38899100  1.0
  O  O17  1  0.63539700  0.63539700  0.37918300  1.0
  O  O18  1  0.36460300  0.36460300  0.62081700  1.0
  O  O19  1  0.67070800  0.00791300  0.61100900  1.0
  O  O20  1  0.00791300  0.67070800  0.61100900  1.0
  O  O21  1  0.48976500  0.15856200  0.89820300  1.0
  O  O22  1  0.15856200  0.48976500  0.89820300  1.0
  O  O23  1  0.15613500  0.15613500  0.10505300  1.0

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