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Li2FeCuO4

High-Entropy Materials HEA

MP-ID: mp-754100 · Space group: P2/m (#10)

Basic Information

Formula
Li2FeCuO4
MP-ID
mp-754100
Elements
4
Sites
8
Density
4.4462
g/cm³
Volume
73.68
ų
Cell a
2.9669
Å
Cell b
5.1099
Å
Cell c
5.1533
Å
α Angle
70.57
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.26 4.8597 100.0 (0,0,1)
35.53 2.5265 31.4 (1,1,0)
35.66 2.5176 15.3 (0,2,1)
37.00 2.4298 5.8 (0,0,2)
37.13 2.4211 11.0 (1,1,1)
37.32 2.4094 5.4 (0,2,0)
43.14 2.0969 53.3 (1,1,-1)
43.20 2.0944 26.5 (0,2,2)
47.16 1.9273 11.4 (1,1,2)
47.36 1.9194 5.7 (0,2,-1)
56.84 1.6199 2.7 (0,0,3)
56.98 1.6162 4.8 (0,2,3)
56.98 1.6161 9.5 (1,1,-2)
62.48 1.4866 14.7 (1,1,3)
62.62 1.4835 7.5 (2,0,0)
62.69 1.4820 7.3 (0,2,-2)
62.92 1.4772 14.7 (1,3,1)
65.82 1.4188 5.1 (2,0,1)
66.07 1.4141 5.1 (1,3,2)
66.15 1.4125 5.0 (1,3,0)
74.20 1.2781 3.1 (2,2,1)
74.59 1.2723 1.5 (0,4,1)
74.96 1.2669 1.9 (1,1,-3)
75.02 1.2661 1.8 (2,0,2)
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Energy Properties

Formation Energy/atom
-1.65528
eV/atom
Energy/atom
-6.17764
eV/atom
Energy above Hull
0.0425
eV/atom
Uncorrected Energy
-5.5521
eV/atom
Volume/atom
9.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0036
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.095060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
4.1258
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.826%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0563
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.313
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754100
Reference Citation

The crystal structure and related material properties of Li2FeCuO4 were obtained from the Materials Project database (MP-ID: mp-754100, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96692700
_cell_length_b   5.10990600
_cell_length_c   5.15325594
_cell_angle_alpha   70.56622874
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeCuO4
_chemical_formula_sum   'Li2 Fe1 Cu1 O4'
_cell_volume   73.67590490
_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  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  O  O4  1  0.00000000  0.75670500  0.73305800  1.0
  O  O5  1  0.50000000  0.25383300  0.73154000  1.0
  O  O6  1  0.00000000  0.24329500  0.26694200  1.0
  O  O7  1  0.50000000  0.74616700  0.26846000  1.0
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