LiFe2(BO3)2
High-Entropy Materials HEAMP-ID: mp-775269 · Space group: Pc (#7)
Basic Information
Formula
LiFe2(BO3)2
MP-ID
mp-775269
Elements
4
Sites
44
Density
3.2147
g/cm³
Volume
488.13
ų
Cell a
9.0728
Å
Cell b
5.2659
Å
Cell c
10.2196
Å
α Angle
88.67
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
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 |
|---|---|---|---|
| 13.05 | 6.7840 | 2.8 | (1,0,1) |
| 19.49 | 4.5535 | 43.5 | (1,1,0) |
| 19.57 | 4.5364 | 77.2 | (2,0,0) |
| 19.95 | 4.4514 | 2.3 | (1,0,2) |
| 21.20 | 4.1904 | 3.9 | (1,1,1) |
| 21.43 | 4.1461 | 52.6 | (2,0,1) |
| 21.52 | 4.1285 | 97.2 | (1,1,-1) |
| 25.93 | 3.4366 | 2.9 | (2,1,0) |
| 25.95 | 3.4334 | 69.2 | (1,1,2) |
| 26.48 | 3.3658 | 50.1 | (1,1,-2) |
| 30.83 | 2.8999 | 2.9 | (3,0,1) |
| 31.15 | 2.8716 | 1.1 | (2,1,2) |
| 32.51 | 2.7538 | 4.1 | (1,1,3) |
| 32.89 | 2.7235 | 4.9 | (2,0,3) |
| 34.06 | 2.6323 | 28.9 | (0,2,0) |
| 34.19 | 2.6224 | 70.8 | (3,1,0) |
| 35.13 | 2.5542 | 100.0 | (0,0,4) |
| 38.09 | 2.3623 | 20.0 | (0,2,2) |
| 38.40 | 2.3439 | 17.2 | (3,1,2) |
| 38.78 | 2.3221 | 8.7 | (3,1,-2) |
| 38.83 | 2.3192 | 1.1 | (0,1,4) |
| 38.85 | 2.3182 | 4.7 | (0,2,-2) |
| 39.74 | 2.2682 | 2.6 | (4,0,0) |
| 40.13 | 2.2470 | 4.9 | (1,1,4) |
Energy Properties
Formation Energy/atom
-2.27526
eV/atom
Energy/atom
-7.90213
eV/atom
Energy above Hull
0.0537
eV/atom
Uncorrected Energy
-7.1172
eV/atom
Volume/atom
11.09
ų
c/a Ratio
1.1264
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
36.0001
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.073750
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
0.182
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
1.0317
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.911%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8852
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.792
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-775269
Reference Citation
The crystal structure and related material properties of LiFe2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-775269, 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_LiFe2(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07275600
_cell_length_b 5.26593600
_cell_length_c 10.21963558
_cell_angle_alpha 88.67427247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2(BO3)2
_chemical_formula_sum 'Li4 Fe8 B8 O24'
_cell_volume 488.12825862
_cell_formula_units_Z 4
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 0.99568700 0.35531800 0.08515700 1.0
Li Li1 1 0.51380500 0.14717400 0.33347200 1.0
Li Li2 1 0.48619500 0.14717400 0.83347200 1.0
Li Li3 1 0.00431300 0.35531800 0.58515700 1.0
Fe Fe4 1 0.82561000 0.83931700 0.12641200 1.0
Fe Fe5 1 0.84791700 0.15756900 0.37219000 1.0
Fe Fe6 1 0.67557600 0.65923600 0.86485400 1.0
Fe Fe7 1 0.65732700 0.34441100 0.61523400 1.0
Fe Fe8 1 0.32442400 0.65923600 0.36485400 1.0
Fe Fe9 1 0.17439000 0.83931700 0.62641200 1.0
Fe Fe10 1 0.34267300 0.34441100 0.11523400 1.0
Fe Fe11 1 0.15208300 0.15756900 0.87219000 1.0
B B12 1 0.84510800 0.84669900 0.62736900 1.0
B B13 1 0.65489800 0.65504500 0.36456900 1.0
B B14 1 0.81975400 0.17390000 0.87956200 1.0
B B15 1 0.67926200 0.33254000 0.12309300 1.0
B B16 1 0.34510200 0.65504500 0.86456900 1.0
B B17 1 0.32073800 0.33254000 0.62309300 1.0
B B18 1 0.15489200 0.84669900 0.12736900 1.0
B B19 1 0.18024600 0.17390000 0.37956200 1.0
O O20 1 0.97758300 0.71613300 0.62162200 1.0
O O21 1 0.80762500 0.92239000 0.92494200 1.0
O O22 1 0.95072300 0.29837400 0.88588500 1.0
O O23 1 0.77745600 0.79304400 0.31859200 1.0
O O24 1 0.72195400 0.71235100 0.67314000 1.0
O O25 1 0.81293000 0.20722000 0.15656300 1.0
O O26 1 0.83630300 0.10071500 0.58739600 1.0
O O27 1 0.69362800 0.57526700 0.06667500 1.0
O O28 1 0.52194300 0.78117700 0.36852700 1.0
O O29 1 0.66643000 0.40057400 0.40440400 1.0
O O30 1 0.68898800 0.29192800 0.83614400 1.0
O O31 1 0.47805700 0.78117700 0.86852700 1.0
O O32 1 0.54717100 0.22319000 0.14496000 1.0
O O33 1 0.27804600 0.71235100 0.17314000 1.0
O O34 1 0.30637200 0.57526700 0.56667500 1.0
O O35 1 0.45282900 0.22319000 0.64496000 1.0
O O36 1 0.33357000 0.40057400 0.90440400 1.0
O O37 1 0.19237500 0.92239000 0.42494200 1.0
O O38 1 0.22254400 0.79304400 0.81859200 1.0
O O39 1 0.31101200 0.29192800 0.33614400 1.0
O O40 1 0.18707000 0.20722000 0.65656300 1.0
O O41 1 0.02241700 0.71613300 0.12162200 1.0
O O42 1 0.16369700 0.10071500 0.08739600 1.0
O O43 1 0.04927700 0.29837400 0.38588500 1.0
