Li3Fe2(CuO4)2

高熵材料 HEA

MP-ID: mp-781767 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe2(CuO4)2

MP-ID

mp-781767

Elements

Sites

Density

4.1716

g/cm³

Volume

154.29

Å³

Cell a

5.5830

Cell b

5.6971

Cell c

6.2317

α Angle

116.94

β Angle

115.80

γ Angle

89.92

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
18.01	4.9256	81.4	(0,1,0)
18.11	4.8996	88.0	(0,1,-1)
18.20	4.8747	77.8	(1,0,0)
18.47	4.8029	54.7	(1,0,-1)
31.73	2.8197	30.7	(0,1,1)
31.74	2.8193	8.4	(1,0,1)
31.90	2.8051	25.4	(0,1,-2)
32.23	2.7776	5.7	(1,0,-2)
36.47	2.4639	7.6	(1,2,-1)
36.48	2.4628	16.8	(0,2,0)
36.60	2.4549	7.2	(1,-2,1)
36.65	2.4520	10.0	(1,-2,0)
36.68	2.4498	15.6	(0,2,-2)
36.71	2.4480	10.3	(1,2,-2)
36.86	2.4386	8.2	(2,1,-1)
36.88	2.4374	14.9	(2,0,0)
36.94	2.4331	9.8	(2,-1,0)
37.07	2.4254	100.0	(0,0,2)
37.18	2.4181	7.7	(2,-1,-1)
37.19	2.4174	9.2	(2,1,-2)
37.45	2.4014	13.9	(2,0,-2)
45.11	2.0098	2.0	(1,2,0)
45.36	1.9993	6.9	(2,1,0)
45.40	1.9979	1.8	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.50818

eV/atom

Energy/atom

-6.20477

eV/atom

Energy above Hull

0.0701

eV/atom

Uncorrected Energy

-5.5376

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

1.1162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

3.9874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0200

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznnx aaaefiwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781767

Reference Citation

The crystal structure and related material properties of Li3Fe2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-781767, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58295400
_cell_length_b   5.69707365
_cell_length_c   6.23165968
_cell_angle_alpha   116.93651289
_cell_angle_beta   115.79939652
_cell_angle_gamma   89.91930217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(CuO4)2
_chemical_formula_sum   'Li3 Fe2 Cu2 O8'
_cell_volume   154.28675417
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.00000000  1.0
  O  O7  1  0.28632000  0.28243800  0.54815500  1.0
  O  O8  1  0.26081100  0.73453400  0.49150000  1.0
  O  O9  1  0.72177200  0.18630500  0.94378300  1.0
  O  O10  1  0.72814000  0.76299100  0.95534500  1.0
  O  O11  1  0.27186000  0.23700900  0.04465500  1.0
  O  O12  1  0.27822800  0.81369500  0.05621700  1.0
  O  O13  1  0.73918900  0.26546600  0.50850000  1.0
  O  O14  1  0.71368000  0.71756200  0.45184500  1.0

Get direct link