LiFeCuO4

高熵材料 HEA

MP-ID: mp-775462 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

LiFeCuO4

MP-ID

mp-775462

Elements

Sites

Density

4.1588

g/cm³

Volume

151.99

Å³

Cell a

5.6462

Cell b

6.2642

Cell c

6.2642

α Angle

52.51

β Angle

63.21

γ Angle

63.21

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.17	4.8816	88.4	(1,1,1)
18.17	4.8814	88.4	(1,0,0)
18.27	4.8570	1.4	(0,1,1)
18.43	4.8139	84.3	(0,1,0)
18.43	4.8139	84.3	(0,0,1)
31.69	2.8231	1.5	(2,1,1)
31.86	2.8089	33.3	(1,2,2)
31.86	2.8088	33.3	(1,-1,-1)
32.01	2.7958	12.8	(0,2,1)
32.01	2.7958	12.8	(0,1,2)
36.82	2.4408	14.5	(2,2,2)
36.83	2.4407	14.5	(2,0,0)
36.91	2.4352	11.8	(2,2,1)
36.91	2.4352	11.8	(2,1,2)
36.91	2.4352	11.8	(2,0,1)
36.91	2.4352	11.8	(2,1,0)
37.02	2.4285	100.0	(0,2,2)
37.31	2.4099	12.4	(1,2,0)
37.31	2.4099	12.4	(1,0,2)
37.31	2.4099	12.4	(1,-1,1)
37.31	2.4099	12.4	(1,1,-1)
37.36	2.4070	12.6	(0,2,0)
37.36	2.4069	12.6	(0,0,2)
45.67	1.9865	2.1	(2,3,2)

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Energy Properties

Formation Energy/atom

-1.40332

eV/atom

Energy/atom

-6.29903

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-5.5842

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

1.1095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9956

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

3.7936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9651

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzixw aaacwhtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775462

Reference Citation

The crystal structure and related material properties of LiFeCuO4 were obtained from the Materials Project database (MP-ID: mp-775462, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiFeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64619500
_cell_length_b   6.26422497
_cell_length_c   6.26420222
_cell_angle_alpha   52.51150668
_cell_angle_beta   63.21170002
_cell_angle_gamma   63.21185975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeCuO4
_chemical_formula_sum   'Li2 Fe2 Cu2 O8'
_cell_volume   151.98965750
_cell_formula_units_Z   2
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  0.10473900  0.14523500  0.14523400  1.0
  Li  Li1  1  0.89526000  0.85476700  0.85476600  1.0
  Fe  Fe2  1  0.00000200  0.49997300  0.50001900  1.0
  Fe  Fe3  1  0.50001600  0.49999400  0.49999000  1.0
  Cu  Cu4  1  0.50000200  0.00000400  0.49998900  1.0
  Cu  Cu5  1  0.49998900  0.50001300  0.00000100  1.0
  O  O6  1  0.25574000  0.27616200  0.27615700  1.0
  O  O7  1  0.23785700  0.28671000  0.73757300  1.0
  O  O8  1  0.23785500  0.73757600  0.28670800  1.0
  O  O9  1  0.69193800  0.27616000  0.27616200  1.0
  O  O10  1  0.30805800  0.72384400  0.72384100  1.0
  O  O11  1  0.76214200  0.71329600  0.26242100  1.0
  O  O12  1  0.76213900  0.26242300  0.71329700  1.0
  O  O13  1  0.74426200  0.72384100  0.72384100  1.0

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