Li11Cr3Fe3O16
High-Entropy Materials HEAMP-ID: mp-765203 · Space group: P1 (#1)
Basic Information
Formula
Li11Cr3Fe3O16
MP-ID
mp-765203
Elements
4
Sites
33
Density
3.5592
g/cm³
Volume
305.99
ų
Cell a
5.9828
Å
Cell b
5.9828
Å
Cell c
10.0472
Å
α Angle
83.31
°
β Angle
83.31
°
γ Angle
59.16
°
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 |
|---|---|---|---|
| 17.20 | 5.1562 | 2.4 | (1,1,0) |
| 17.30 | 5.1254 | 6.6 | (1,0,0) |
| 17.82 | 4.9784 | 100.0 | (0,0,2) |
| 18.29 | 4.8516 | 8.6 | (1,1,1) |
| 18.94 | 4.6857 | 11.5 | (1,0,1) |
| 20.00 | 4.4385 | 11.0 | (1,0,-1) |
| 20.43 | 4.3472 | 6.2 | (1,1,-1) |
| 23.11 | 3.8481 | 1.1 | (1,1,2) |
| 24.08 | 3.6961 | 2.2 | (1,0,2) |
| 25.76 | 3.4579 | 1.8 | (1,0,-2) |
| 30.01 | 2.9781 | 2.1 | (1,1,3) |
| 30.08 | 2.9710 | 3.6 | (2,1,0) |
| 30.26 | 2.9533 | 1.2 | (1,-1,0) |
| 31.11 | 2.8745 | 2.7 | (1,0,3) |
| 33.12 | 2.7049 | 2.0 | (1,0,-3) |
| 33.28 | 2.6920 | 4.1 | (2,1,2) |
| 34.76 | 2.5811 | 3.6 | (2,2,1) |
| 34.80 | 2.5781 | 2.7 | (2,2,0) |
| 35.01 | 2.5627 | 2.6 | (2,0,0) |
| 35.34 | 2.5400 | 4.5 | (1,-1,2) |
| 35.59 | 2.5227 | 12.1 | (2,0,1) |
| 36.08 | 2.4892 | 2.4 | (0,0,4) |
| 36.79 | 2.4429 | 13.7 | (2,0,-1) |
| 36.99 | 2.4305 | 2.9 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-2.03648
eV/atom
Energy/atom
-6.71935
eV/atom
Energy above Hull
0.0932
eV/atom
Uncorrected Energy
-5.9994
eV/atom
Volume/atom
9.27
ų
c/a Ratio
1.6793
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.0001
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.068630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.485
Element Family
Metalloid-Nonmetal
Solute Fraction
0.515
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1532
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5875
J/mol·K
Ω Parameter
3.3520
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.271%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1261
smaller = more stable mixing
VEC
3.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.546
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8318
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-765203
Reference Citation
The crystal structure and related material properties of Li11Cr3Fe3O16 were obtained from the Materials Project database (MP-ID: mp-765203, 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_Li11Cr3Fe3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98279934
_cell_length_b 5.98279934
_cell_length_c 10.04714518
_cell_angle_alpha 83.31368913
_cell_angle_beta 83.31368913
_cell_angle_gamma 59.15949239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11Cr3Fe3O16
_chemical_formula_sum 'Li11 Cr3 Fe3 O16'
_cell_volume 305.99455431
_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 0.04552400 0.04552400 0.99656600 1.0
Li Li1 1 0.63624200 0.14293200 0.44257900 1.0
Li Li2 1 0.30241000 0.30241000 0.94444700 1.0
Li Li3 1 0.35169500 0.35169500 0.20357500 1.0
Li Li4 1 0.22529000 0.22529000 0.44381500 1.0
Li Li5 1 0.14293200 0.63624200 0.44257900 1.0
Li Li6 1 0.64067300 0.64067300 0.46287700 1.0
Li Li7 1 0.67279800 0.67279800 0.71089100 1.0
Li Li8 1 0.54455600 0.54455600 0.99050700 1.0
Li Li9 1 0.80085200 0.80085200 0.92977600 1.0
Li Li10 1 0.02851000 0.02851000 0.51213000 1.0
Cr Cr11 1 0.85029500 0.35137500 0.21938100 1.0
Cr Cr12 1 0.35137500 0.85029500 0.21938100 1.0
Cr Cr13 1 0.17030500 0.17030500 0.71630000 1.0
Fe Fe14 1 0.66904600 0.17288500 0.71347000 1.0
Fe Fe15 1 0.17288500 0.66904600 0.71347000 1.0
Fe Fe16 1 0.84892100 0.84892100 0.21158100 1.0
O O17 1 0.18428800 0.18428800 0.11472400 1.0
O O18 1 0.48865000 0.00985900 0.82051400 1.0
O O19 1 0.71527300 0.19744400 0.10741300 1.0
O O20 1 0.98856800 0.98856800 0.82503100 1.0
O O21 1 0.34198300 0.34198300 0.59041500 1.0
O O22 1 0.00985900 0.48865000 0.82051400 1.0
O O23 1 0.47699700 0.47699700 0.81824000 1.0
O O24 1 0.85582500 0.33230900 0.60411900 1.0
O O25 1 0.19744400 0.71527300 0.10741300 1.0
O O26 1 0.50420800 0.52118000 0.32746400 1.0
O O27 1 0.33230900 0.85582500 0.60411900 1.0
O O28 1 0.98797900 0.51148000 0.32830900 1.0
O O29 1 0.69218300 0.69218300 0.10690400 1.0
O O30 1 0.51148000 0.98797900 0.32830900 1.0
O O31 1 0.86161400 0.86161400 0.60168600 1.0
O O32 1 0.00252800 0.00252800 0.33132300 1.0
