Li6Cr5O12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-781691 · Space group: P2_1 (#4)
Basic Information
Formula
Li6Cr5O12
MP-ID
mp-781691
Elements
3
Sites
46
Density
3.7563
g/cm³
Volume
436.42
ų
Cell a
8.7964
Å
Cell b
5.1148
Å
Cell c
9.8385
Å
α Angle
80.38
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.12 | 9.7001 | 12.5 | (0,0,1) |
| 18.29 | 4.8500 | 100.0 | (0,0,2) |
| 20.19 | 4.3982 | 3.8 | (2,0,0) |
| 20.30 | 4.3749 | 5.5 | (1,1,0) |
| 21.03 | 4.2243 | 5.5 | (1,1,1) |
| 22.19 | 4.0057 | 6.1 | (2,0,1) |
| 23.49 | 3.7875 | 3.1 | (1,1,-1) |
| 25.36 | 3.5117 | 2.7 | (1,1,2) |
| 27.37 | 3.2581 | 3.6 | (2,0,2) |
| 27.59 | 3.2334 | 1.3 | (0,0,3) |
| 29.41 | 3.0369 | 1.5 | (1,1,-2) |
| 34.43 | 2.6051 | 1.1 | (2,0,3) |
| 35.41 | 2.5348 | 1.1 | (3,1,0) |
| 35.61 | 2.5214 | 11.6 | (0,2,0) |
| 35.86 | 2.5045 | 22.7 | (3,1,1) |
| 37.07 | 2.4250 | 2.5 | (0,0,4) |
| 37.34 | 2.4080 | 2.0 | (0,2,2) |
| 37.42 | 2.4035 | 4.1 | (3,1,-1) |
| 38.67 | 2.3282 | 1.0 | (3,1,2) |
| 43.11 | 2.0982 | 27.1 | (0,2,-2) |
| 43.47 | 2.0816 | 52.2 | (3,1,3) |
| 47.40 | 1.9181 | 6.3 | (3,1,-3) |
| 47.48 | 1.9151 | 3.0 | (0,2,4) |
| 56.91 | 1.6179 | 4.8 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-2.24156
eV/atom
Energy/atom
-7.41957
eV/atom
Energy above Hull
0.0696
eV/atom
Uncorrected Energy
-6.6266
eV/atom
Volume/atom
9.49
ų
c/a Ratio
1.1185
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
23.9998
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.054990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.522
Element Family
Metalloid-Nonmetal
Solute Fraction
0.478
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0217
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4946
J/mol·K
Ω Parameter
1.0340
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.851%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0997
smaller = more stable mixing
VEC
3.652
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.100
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9300
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.476
Family
O-rich Multi-Component
Matrix Element
O · 0.522
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-781691
Reference Citation
The crystal structure and related material properties of Li6Cr5O12 were obtained from the Materials Project database (MP-ID: mp-781691, 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_Li6Cr5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79636300
_cell_length_b 5.11482000
_cell_length_c 9.83853568
_cell_angle_alpha 80.37568437
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Cr5O12
_chemical_formula_sum 'Li12 Cr10 O24'
_cell_volume 436.42328949
_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 0.23669600 0.00140900 0.75807800 1.0
Li Li1 1 0.59432500 0.99684700 0.75987100 1.0
Li Li2 1 0.09432500 0.00315300 0.24012900 1.0
Li Li3 1 0.73669600 0.99859100 0.24192200 1.0
Li Li4 1 0.41234400 0.49965100 0.75920400 1.0
Li Li5 1 0.76078200 0.50634800 0.75734000 1.0
Li Li6 1 0.75188800 0.75493700 0.99147100 1.0
Li Li7 1 0.58227100 0.50242200 0.24530400 1.0
Li Li8 1 0.26078200 0.49365200 0.24266000 1.0
Li Li9 1 0.91234400 0.50034900 0.24079600 1.0
Li Li10 1 0.08227100 0.49757800 0.75469600 1.0
Li Li11 1 0.25188800 0.24506300 0.00852900 1.0
Cr Cr12 1 0.58115000 0.75000500 0.49691600 1.0
Cr Cr13 1 0.08115000 0.24999500 0.50308400 1.0
Cr Cr14 1 0.41562600 0.24490500 0.49946000 1.0
Cr Cr15 1 0.75032000 0.24888100 0.50364300 1.0
Cr Cr16 1 0.25032000 0.75111900 0.49635700 1.0
Cr Cr17 1 0.91562600 0.75509500 0.50054000 1.0
Cr Cr18 1 0.92233700 0.23651000 0.99591900 1.0
Cr Cr19 1 0.42233700 0.76349000 0.00408100 1.0
Cr Cr20 1 0.07514800 0.73791400 0.99510800 1.0
Cr Cr21 1 0.57514800 0.26208600 0.00489200 1.0
O O22 1 0.58653500 0.11979900 0.39457900 1.0
O O23 1 0.24473400 0.12224700 0.39170500 1.0
O O24 1 0.91546800 0.12128000 0.39190600 1.0
O O25 1 0.74558900 0.15771300 0.89324000 1.0
O O26 1 0.07009200 0.10891900 0.89079400 1.0
O O27 1 0.41546800 0.87872000 0.60809400 1.0
O O28 1 0.74473400 0.87775300 0.60829500 1.0
O O29 1 0.08653500 0.88020100 0.60542100 1.0
O O30 1 0.43002400 0.11037600 0.88958600 1.0
O O31 1 0.93002400 0.88962400 0.11041400 1.0
O O32 1 0.57009200 0.89108100 0.10920600 1.0
O O33 1 0.24558900 0.84228700 0.10676000 1.0
O O34 1 0.08182300 0.61781700 0.38976200 1.0
O O35 1 0.41589500 0.60723800 0.39186400 1.0
O O36 1 0.74922000 0.61951000 0.38647500 1.0
O O37 1 0.24650800 0.64812600 0.88539600 1.0
O O38 1 0.24922000 0.38049000 0.61352500 1.0
O O39 1 0.91589500 0.39276200 0.60813600 1.0
O O40 1 0.58182300 0.38218300 0.61023800 1.0
O O41 1 0.93223000 0.59585200 0.88812800 1.0
O O42 1 0.56865500 0.61232200 0.89023800 1.0
O O43 1 0.06865500 0.38767800 0.10976200 1.0
O O44 1 0.43223000 0.40414800 0.11187200 1.0
O O45 1 0.74650800 0.35187400 0.11460400 1.0
