Li5Mn8(BO3)8
High-Entropy Materials HEAMP-ID: mp-778679 · Space group: P1 (#1)
Basic Information
Formula
Li5Mn8(BO3)8
MP-ID
mp-778679
Elements
4
Sites
45
Density
3.1345
g/cm³
Volume
500.46
ų
Cell a
5.3352
Å
Cell b
9.0286
Å
Cell c
10.3983
Å
α Angle
90.46
°
β Angle
92.28
°
γ Angle
90.30
°
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 |
|---|---|---|---|
| 12.94 | 6.8427 | 1.8 | (0,1,-1) |
| 13.04 | 6.7873 | 1.0 | (0,1,1) |
| 19.29 | 4.6016 | 16.0 | (1,-1,0) |
| 19.38 | 4.5792 | 17.2 | (1,1,0) |
| 19.67 | 4.5141 | 80.5 | (0,2,0) |
| 19.79 | 4.4868 | 1.2 | (0,1,2) |
| 20.90 | 4.2509 | 1.5 | (1,1,-1) |
| 21.35 | 4.1612 | 43.2 | (1,-1,1) |
| 21.40 | 4.1527 | 26.7 | (0,2,-1) |
| 21.50 | 4.1322 | 44.4 | (1,1,1) |
| 21.53 | 4.1278 | 18.8 | (0,2,1) |
| 25.43 | 3.5024 | 31.9 | (1,1,-2) |
| 25.47 | 3.4973 | 31.5 | (1,-1,-2) |
| 25.79 | 3.4544 | 3.0 | (1,-2,0) |
| 25.93 | 3.4355 | 1.3 | (1,2,0) |
| 26.26 | 3.3941 | 24.1 | (1,-1,2) |
| 26.44 | 3.3716 | 18.9 | (1,1,2) |
| 27.04 | 3.2973 | 1.9 | (1,-2,-1) |
| 27.08 | 3.2933 | 1.9 | (1,2,-1) |
| 27.51 | 3.2424 | 1.2 | (0,1,-3) |
| 30.74 | 2.9086 | 1.3 | (1,2,-2) |
| 30.87 | 2.8970 | 2.5 | (0,3,-1) |
| 31.01 | 2.8843 | 3.3 | (0,3,1) |
| 31.79 | 2.8146 | 1.7 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-2.44297
eV/atom
Energy/atom
-8.11023
eV/atom
Energy above Hull
0.0635
eV/atom
Uncorrected Energy
-7.4473
eV/atom
Volume/atom
11.12
ų
c/a Ratio
1.9490
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
36.9992
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.073930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.178
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1935
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9229
J/mol·K
Ω Parameter
0.6871
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.671%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9588
smaller = more stable mixing
VEC
4.022
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.081
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8609
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-778679
Reference Citation
The crystal structure and related material properties of Li5Mn8(BO3)8 were obtained from the Materials Project database (MP-ID: mp-778679, 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_Li5Mn8(BO3)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33516500
_cell_length_b 9.02861706
_cell_length_c 10.39833109
_cell_angle_alpha 90.45816064
_cell_angle_beta 92.27762954
_cell_angle_gamma 90.30036482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn8(BO3)8
_chemical_formula_sum 'Li5 Mn8 B8 O24'
_cell_volume 500.45944208
_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 0.33344400 0.50374700 0.41339100 1.0
Li Li1 1 0.63807900 0.47428100 0.66680400 1.0
Li Li2 1 0.64159400 0.51756100 0.16683800 1.0
Li Li3 1 0.86987200 0.00048300 0.91967900 1.0
Li Li4 1 0.84699100 0.99221200 0.41706300 1.0
Mn Mn5 1 0.14067300 0.69541700 0.62808800 1.0
Mn Mn6 1 0.15079800 0.31348500 0.13432000 1.0
Mn Mn7 1 0.35208400 0.19281400 0.87322000 1.0
Mn Mn8 1 0.32814700 0.83980100 0.36695400 1.0
Mn Mn9 1 0.66417100 0.14033200 0.62901300 1.0
Mn Mn10 1 0.65628900 0.84807200 0.12442200 1.0
Mn Mn11 1 0.84033000 0.65143900 0.88333000 1.0
Mn Mn12 1 0.84017800 0.33615200 0.39026800 1.0
B B13 1 0.16504200 0.34584300 0.63127100 1.0
B B14 1 0.15560900 0.65732700 0.13092500 1.0
B B15 1 0.34147400 0.84733100 0.86918700 1.0
B B16 1 0.33085100 0.16816900 0.38387400 1.0
B B17 1 0.67510300 0.80905300 0.61804300 1.0
B B18 1 0.68123100 0.18687300 0.11885200 1.0
B B19 1 0.82589800 0.31008700 0.86984700 1.0
B B20 1 0.82020900 0.67776300 0.37594100 1.0
O O21 1 0.06447500 0.30311400 0.92699000 1.0
O O22 1 0.06700000 0.67827700 0.43062200 1.0
O O23 1 0.20922200 0.72235200 0.81550700 1.0
O O24 1 0.21966200 0.97819700 0.87861000 1.0
O O25 1 0.18319600 0.04553500 0.38217200 1.0
O O26 1 0.22895900 0.30456100 0.34408500 1.0
O O27 1 0.28860400 0.47499500 0.60492300 1.0
O O28 1 0.30254000 0.22865500 0.68796400 1.0
O O29 1 0.27827000 0.52439800 0.13776700 1.0
O O30 1 0.28786600 0.78440200 0.16813300 1.0
O O31 1 0.42642300 0.80690200 0.57472100 1.0
O O32 1 0.43823400 0.20302200 0.06512400 1.0
O O33 1 0.59125500 0.83011400 0.91397700 1.0
O O34 1 0.58552800 0.16214900 0.42338800 1.0
O O35 1 0.70307200 0.43858300 0.85200200 1.0
O O36 1 0.70994600 0.17213600 0.83697600 1.0
O O37 1 0.68547900 0.54823900 0.36431400 1.0
O O38 1 0.72111400 0.81169100 0.33280200 1.0
O O39 1 0.78225600 0.67617200 0.66461100 1.0
O O40 1 0.81811800 0.93231000 0.60637900 1.0
O O41 1 0.78677500 0.31505100 0.17631100 1.0
O O42 1 0.80796600 0.05842000 0.10960400 1.0
O O43 1 0.91089600 0.32592500 0.59778300 1.0
O O44 1 0.90218900 0.66463600 0.08918800 1.0
