Li5Cr5O12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-758582 · Space group: P1 (#1)
Basic Information
Formula
Li5Cr5O12
MP-ID
mp-758582
Elements
3
Sites
44
Density
3.7086
g/cm³
Volume
435.83
ų
Cell a
5.0685
Å
Cell b
5.0870
Å
Cell c
19.5261
Å
α Angle
87.81
°
β Angle
94.56
°
γ Angle
119.72
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 9.09 | 9.7321 | 11.7 | (0,0,2) |
| 18.23 | 4.8661 | 100.0 | (0,0,4) |
| 20.10 | 4.4177 | 4.4 | (0,1,0) |
| 20.42 | 4.3489 | 2.2 | (1,0,-1) |
| 20.47 | 4.3380 | 3.2 | (1,-1,-1) |
| 21.05 | 4.2205 | 1.7 | (1,0,1) |
| 21.09 | 4.2129 | 2.2 | (1,-1,1) |
| 22.09 | 4.0248 | 2.1 | (0,1,-2) |
| 22.11 | 4.0205 | 2.7 | (0,1,2) |
| 23.66 | 3.7603 | 2.4 | (1,0,-3) |
| 23.72 | 3.7515 | 2.8 | (1,-1,-3) |
| 25.27 | 3.5240 | 1.5 | (1,0,3) |
| 25.29 | 3.5211 | 1.3 | (1,-1,3) |
| 27.49 | 3.2440 | 1.0 | (0,0,6) |
| 35.74 | 2.5125 | 11.1 | (1,1,1) |
| 35.81 | 2.5077 | 10.4 | (1,-2,1) |
| 36.01 | 2.4939 | 11.0 | (2,-1,-2) |
| 36.95 | 2.4330 | 2.3 | (0,0,8) |
| 37.39 | 2.4052 | 1.9 | (1,1,-3) |
| 37.49 | 2.3992 | 1.8 | (2,-1,2) |
| 37.50 | 2.3982 | 1.9 | (1,-2,-3) |
| 43.24 | 2.0923 | 23.8 | (1,1,5) |
| 43.26 | 2.0913 | 23.3 | (1,-2,5) |
| 43.63 | 2.0747 | 23.5 | (2,-1,-6) |
Energy Properties
Formation Energy/atom
-2.16462
eV/atom
Energy/atom
-7.49123
eV/atom
Energy above Hull
0.1017
eV/atom
Uncorrected Energy
-6.6622
eV/atom
Volume/atom
9.91
ų
c/a Ratio
3.8525
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
22.0018
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.050480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0041
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3479
J/mol·K
Ω Parameter
1.1293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.182%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0802
smaller = more stable mixing
VEC
3.773
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.645
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9139
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
O-rich Multi-Component
Matrix Element
O · 0.545
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-758582
Reference Citation
The crystal structure and related material properties of Li5Cr5O12 were obtained from the Materials Project database (MP-ID: mp-758582, 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_Li5Cr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06849200
_cell_length_b 5.08697753
_cell_length_c 19.52609971
_cell_angle_alpha 87.81049538
_cell_angle_beta 94.56143081
_cell_angle_gamma 119.72295210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cr5O12
_chemical_formula_sum 'Li10 Cr10 O24'
_cell_volume 435.82506570
_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 0.15797100 0.82803100 0.50191000 1.0
Li Li1 1 0.09660500 0.17790700 0.24743200 1.0
Li Li2 1 0.86576700 0.49466400 0.62456400 1.0
Li Li3 1 0.65430000 0.82232200 0.00248900 1.0
Li Li4 1 0.91054100 0.82064600 0.74876000 1.0
Li Li5 1 0.23566200 0.49142600 0.74876100 1.0
Li Li6 1 0.37648400 0.50271100 0.12504100 1.0
Li Li7 1 0.83081000 0.17731500 0.50145100 1.0
Li Li8 1 0.41837300 0.82399300 0.24736600 1.0
Li Li9 1 0.33159100 0.17922000 0.00243700 1.0
Cr Cr10 1 0.62631200 0.49589700 0.87468500 1.0
Cr Cr11 1 0.95396900 0.16541800 0.87514100 1.0
Cr Cr12 1 0.29094500 0.83009400 0.87525800 1.0
Cr Cr13 1 0.21482900 0.17442200 0.62492400 1.0
Cr Cr14 1 0.55756700 0.84060700 0.62516500 1.0
Cr Cr15 1 0.12389500 0.49750600 0.37496300 1.0
Cr Cr16 1 0.45910700 0.16805100 0.37491300 1.0
Cr Cr17 1 0.78780800 0.82556700 0.37490000 1.0
Cr Cr18 1 0.70934100 0.16986800 0.12484800 1.0
Cr Cr19 1 0.04326000 0.83555900 0.12482900 1.0
O O20 1 0.61329600 0.83062100 0.82130100 1.0
O O21 1 0.64306700 0.15759600 0.92825100 1.0
O O22 1 0.30838900 0.49024600 0.92970900 1.0
O O23 1 0.49751400 0.13040000 0.57125200 1.0
O O24 1 0.24775900 0.87053000 0.67649900 1.0
O O25 1 0.12218100 0.84562800 0.32180000 1.0
O O26 1 0.53567700 0.52158200 0.67930800 1.0
O O27 1 0.14038600 0.15708000 0.42811100 1.0
O O28 1 0.80814200 0.49081900 0.42966700 1.0
O O29 1 0.99716800 0.11825500 0.06974400 1.0
O O30 1 0.94880200 0.49770700 0.82032900 1.0
O O31 1 0.25762200 0.16426000 0.82211800 1.0
O O32 1 0.20803200 0.48060000 0.57285400 1.0
O O33 1 0.75582000 0.88749100 0.18010800 1.0
O O34 1 0.97240900 0.84558900 0.92811900 1.0
O O35 1 0.86520300 0.87865300 0.56970200 1.0
O O36 1 0.04429500 0.50300500 0.17573600 1.0
O O37 1 0.91755800 0.14193000 0.68122700 1.0
O O38 1 0.43351000 0.49132400 0.32036100 1.0
O O39 1 0.76731800 0.15847300 0.32196000 1.0
O O40 1 0.70860800 0.50308600 0.07402000 1.0
O O41 1 0.47327100 0.84518200 0.42832300 1.0
O O42 1 0.38197400 0.88733800 0.06963000 1.0
O O43 1 0.37052500 0.11838300 0.18001500 1.0
