Li2CrCuO4
High-Entropy Materials HEAMP-ID: mp-771518 · Space group: Imma (#74)
Basic Information
Formula
Li2CrCuO4
MP-ID
mp-771518
Elements
4
Sites
16
Density
4.4415
g/cm³
Volume
144.63
ų
Cell a
5.8947
Å
Cell b
5.8947
Å
Cell c
5.8841
Å
α Angle
119.94
°
β Angle
119.94
°
γ Angle
90.17
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.44 | 4.8118 | 100.0 | (1,0,0) |
| 18.45 | 4.8096 | 34.1 | (1,0,-1) |
| 18.45 | 4.8096 | 34.1 | (0,1,-1) |
| 21.28 | 4.1744 | 1.5 | (1,-1,0) |
| 35.68 | 2.5161 | 8.3 | (1,-2,0) |
| 35.68 | 2.5161 | 8.3 | (2,-1,0) |
| 35.69 | 2.5158 | 8.5 | (2,-1,-1) |
| 35.76 | 2.5111 | 9.3 | (1,0,1) |
| 35.76 | 2.5109 | 9.3 | (2,1,-1) |
| 35.77 | 2.5101 | 16.1 | (1,0,-2) |
| 35.77 | 2.5100 | 16.1 | (2,1,-2) |
| 37.38 | 2.4059 | 16.9 | (2,0,0) |
| 37.40 | 2.4048 | 17.0 | (2,0,-2) |
| 43.35 | 2.0872 | 44.0 | (2,-2,0) |
| 43.48 | 2.0812 | 43.7 | (0,0,2) |
| 43.49 | 2.0810 | 43.7 | (2,2,-2) |
| 47.54 | 1.9126 | 2.6 | (2,-1,1) |
| 47.54 | 1.9126 | 2.6 | (3,0,-1) |
| 47.55 | 1.9122 | 3.0 | (2,-1,-2) |
| 47.55 | 1.9122 | 3.0 | (1,-2,2) |
| 47.55 | 1.9121 | 6.1 | (3,0,-2) |
| 47.59 | 1.9106 | 5.9 | (2,1,0) |
| 47.63 | 1.9094 | 2.9 | (2,1,-3) |
| 57.36 | 1.6064 | 4.8 | (3,-2,0) |
Energy Properties
Formation Energy/atom
-1.87601
eV/atom
Energy/atom
-6.54625
eV/atom
Energy above Hull
0.0536
eV/atom
Uncorrected Energy
-5.9529
eV/atom
Volume/atom
9.04
ų
c/a Ratio
0.9982
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.9636
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.068890
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
2.0922
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.890%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0698
smaller = more stable mixing
VEC
4.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.811
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-771518
Reference Citation
The crystal structure and related material properties of Li2CrCuO4 were obtained from the Materials Project database (MP-ID: mp-771518, 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_Li2CrCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89469507
_cell_length_b 5.89469457
_cell_length_c 5.88407445
_cell_angle_alpha 119.93765289
_cell_angle_beta 119.93766743
_cell_angle_gamma 90.17126167
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrCuO4
_chemical_formula_sum 'Li4 Cr2 Cu2 O8'
_cell_volume 144.62826322
_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 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.24458400 0.75543700 0.01557800 1.0
O O9 1 0.24796000 0.22720600 0.48758200 1.0
O O10 1 0.24456300 0.75541600 0.48442200 1.0
O O11 1 0.77279400 0.75204000 0.01241800 1.0
O O12 1 0.22720600 0.24796000 0.98758200 1.0
O O13 1 0.75543700 0.24458400 0.51557800 1.0
O O14 1 0.75204000 0.77279400 0.51241800 1.0
O O15 1 0.75541600 0.24456300 0.98442200 1.0
