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Li5Cr2Cu5O12

High-Entropy Materials HEA

MP-ID: mp-756836 · Space group: C2 (#5)

Basic Information

Formula
Li5Cr2Cu5O12
MP-ID
mp-756836
Elements
4
Sites
24
Density
4.7861
g/cm³
Volume
224.97
ų
Cell a
5.0570
Å
Cell b
5.0570
Å
Cell c
9.6600
Å
α Angle
88.78
°
β Angle
88.78
°
γ Angle
114.30
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
9.16 9.6525 20.5 (0,0,1)
18.38 4.8263 40.2 (0,0,2)
19.27 4.6064 8.4 (1,0,0)
20.91 4.2484 21.0 (1,-1,0)
21.09 4.2118 26.4 (1,0,1)
21.65 4.1048 41.2 (1,0,-1)
22.87 3.8884 7.7 (1,-1,1)
26.30 3.3887 4.3 (1,0,2)
27.20 3.2785 5.2 (1,0,-2)
27.73 3.2175 2.0 (0,0,3)
27.98 3.1889 12.4 (1,-1,2)
32.67 2.7409 7.0 (1,1,0)
33.44 2.6797 10.4 (1,0,3)
33.64 2.6644 1.1 (1,1,1)
34.36 2.6098 1.6 (1,1,-1)
34.53 2.5977 19.9 (1,0,-3)
34.98 2.5649 1.7 (1,-1,3)
35.68 2.5163 1.9 (2,-1,0)
36.75 2.4457 11.0 (2,-1,1)
37.08 2.4247 17.1 (1,1,2)
37.09 2.4242 35.8 (2,-1,-1)
37.26 2.4131 18.6 (0,0,4)
38.40 2.3441 78.0 (1,1,-2)
39.11 2.3032 12.6 (2,0,0)
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Energy Properties

Formation Energy/atom
-1.46392
eV/atom
Energy/atom
-5.99401
eV/atom
Energy above Hull
0.2214
eV/atom
Uncorrected Energy
-5.4839
eV/atom
Volume/atom
9.37
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
0.0283
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000130
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
1.2072
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0370
J/mol·K
Ω Parameter
3.3263
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.290%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0272
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.770
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8708
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756836
Reference Citation

The crystal structure and related material properties of Li5Cr2Cu5O12 were obtained from the Materials Project database (MP-ID: mp-756836, 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_Li5Cr2Cu5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05698278
_cell_length_b   5.05698278
_cell_length_c   9.65997994
_cell_angle_alpha   88.77644776
_cell_angle_beta   88.77644776
_cell_angle_gamma   114.30168613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cr2Cu5O12
_chemical_formula_sum   'Li5 Cr2 Cu5 O12'
_cell_volume   224.97135031
_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  0.84006100  0.67360600  0.25369500  1.0
  Li  Li1  1  0.67645300  0.84598900  0.74350800  1.0
  Li  Li2  1  0.32639400  0.15993900  0.74630500  1.0
  Li  Li3  1  0.15401100  0.32354700  0.25649200  1.0
  Li  Li4  1  0.08440400  0.91559600  0.50000000  1.0
  Cr  Cr5  1  0.75288600  0.24711400  0.50000000  1.0
  Cr  Cr6  1  0.25254900  0.74745100  0.00000000  1.0
  Cu  Cu7  1  0.92134800  0.07865200  0.00000000  1.0
  Cu  Cu8  1  0.00054800  0.50675200  0.74895700  1.0
  Cu  Cu9  1  0.49324800  0.99945200  0.25104300  1.0
  Cu  Cu10  1  0.58336300  0.41663700  0.00000000  1.0
  Cu  Cu11  1  0.41501600  0.58498400  0.50000000  1.0
  O  O12  1  0.01094200  0.20948900  0.63432800  1.0
  O  O13  1  0.79051100  0.98905800  0.36567200  1.0
  O  O14  1  0.91843100  0.41595400  0.09673600  1.0
  O  O15  1  0.58404600  0.08156900  0.90326400  1.0
  O  O16  1  0.69498300  0.52448700  0.62338200  1.0
  O  O17  1  0.47551300  0.30501700  0.37661800  1.0
  O  O18  1  0.52692800  0.69432200  0.12862400  1.0
  O  O19  1  0.30567800  0.47307200  0.87137600  1.0
  O  O20  1  0.43104500  0.92124300  0.59668700  1.0
  O  O21  1  0.07875700  0.56895500  0.40331300  1.0
  O  O22  1  0.19374900  0.01086400  0.13393400  1.0
  O  O23  1  0.98913600  0.80625000  0.86606600  1.0
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