Li3Mn4(BO3)4
High-Entropy Materials HEAMP-ID: mp-780194 · Space group: P-1 (#2)
Basic Information
Formula
Li3Mn4(BO3)4
MP-ID
mp-780194
Elements
4
Sites
46
Density
3.1420
g/cm³
Volume
502.93
ų
Cell a
5.2732
Å
Cell b
8.2684
Å
Cell c
11.7958
Å
α Angle
102.03
°
β Angle
89.95
°
γ Angle
91.05
°
Space Group
P-1
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 |
|---|---|---|---|
| 11.99 | 7.3841 | 1.4 | (0,1,-1) |
| 16.92 | 5.2406 | 1.9 | (0,1,-2) |
| 19.93 | 4.4543 | 16.3 | (1,-1,0) |
| 20.28 | 4.3794 | 100.0 | (1,1,0) |
| 20.70 | 4.2918 | 27.2 | (0,1,2) |
| 21.99 | 4.0427 | 52.1 | (0,2,0) |
| 22.82 | 3.8976 | 77.8 | (1,0,-2) |
| 22.89 | 3.8858 | 14.0 | (1,0,2) |
| 29.32 | 3.0458 | 17.3 | (1,-2,2) |
| 31.01 | 2.8842 | 16.1 | (0,0,4) |
| 33.92 | 2.6430 | 32.6 | (1,-2,-2) |
| 34.01 | 2.6362 | 36.3 | (2,0,0) |
| 34.22 | 2.6203 | 99.3 | (0,2,-4) |
| 34.39 | 2.6079 | 27.1 | (1,2,2) |
| 35.12 | 2.5554 | 4.9 | (1,-1,4) |
| 35.23 | 2.5476 | 2.0 | (1,1,-4) |
| 37.18 | 2.4180 | 10.9 | (1,-3,0) |
| 37.77 | 2.3820 | 27.1 | (1,3,0) |
| 38.07 | 2.3638 | 3.4 | (2,-1,2) |
| 38.36 | 2.3463 | 4.0 | (2,1,-2) |
| 39.07 | 2.3057 | 2.1 | (1,-1,-4) |
| 39.34 | 2.2903 | 5.5 | (1,1,4) |
| 39.76 | 2.2672 | 28.4 | (0,3,2) |
| 39.92 | 2.2585 | 1.2 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-2.45904
eV/atom
Energy/atom
-8.04460
eV/atom
Energy above Hull
0.0504
eV/atom
Uncorrected Energy
-7.3961
eV/atom
Volume/atom
10.93
ų
c/a Ratio
2.2369
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
37.9976
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.075550
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
0.174
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2135
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0893
J/mol·K
Ω Parameter
0.6526
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.106%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9767
smaller = more stable mixing
VEC
3.957
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8754
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-780194
Reference Citation
The crystal structure and related material properties of Li3Mn4(BO3)4 were obtained from the Materials Project database (MP-ID: mp-780194, 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_Li3Mn4(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27323200
_cell_length_b 8.26842184
_cell_length_c 11.79579932
_cell_angle_alpha 102.03139617
_cell_angle_beta 89.95155810
_cell_angle_gamma 91.04865363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4(BO3)4
_chemical_formula_sum 'Li6 Mn8 B8 O24'
_cell_volume 502.92806936
_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 0.33827200 0.72680000 0.03082800 1.0
Li Li1 1 0.84198900 0.21942400 0.26925600 1.0
Li Li2 1 0.34606800 0.72706900 0.52009300 1.0
Li Li3 1 0.65393200 0.27293100 0.47990700 1.0
Li Li4 1 0.15801100 0.78057600 0.73074400 1.0
Li Li5 1 0.66172800 0.27320000 0.96917200 1.0
Mn Mn6 1 0.17812900 0.42705600 0.09180800 1.0
Mn Mn7 1 0.31738100 0.07489200 0.16319700 1.0
Mn Mn8 1 0.68340500 0.91059100 0.32932900 1.0
Mn Mn9 1 0.83134700 0.57684300 0.40697700 1.0
Mn Mn10 1 0.16865300 0.42315700 0.59302300 1.0
Mn Mn11 1 0.31659500 0.08940900 0.67067100 1.0
Mn Mn12 1 0.68261900 0.92510800 0.83680300 1.0
Mn Mn13 1 0.82187100 0.57294400 0.90819200 1.0
B B14 1 0.82822200 0.91004100 0.07548600 1.0
B B15 1 0.67706500 0.58639400 0.16387800 1.0
B B16 1 0.33141800 0.40292100 0.33418700 1.0
B B17 1 0.17680400 0.10370100 0.41610200 1.0
B B18 1 0.82319600 0.89629900 0.58389800 1.0
B B19 1 0.66858200 0.59707900 0.66581300 1.0
B B20 1 0.32293500 0.41360600 0.83612200 1.0
B B21 1 0.17177800 0.08995900 0.92451400 1.0
O O22 1 0.08484100 0.89070200 0.07524900 1.0
O O23 1 0.32233400 0.18265000 0.01544600 1.0
O O24 1 0.80110100 0.47735000 0.07444100 1.0
O O25 1 0.42424700 0.61379300 0.15552800 1.0
O O26 1 0.81522700 0.67310800 0.25793500 1.0
O O27 1 0.31771500 0.01413000 0.32508800 1.0
O O28 1 0.70521900 0.01310100 0.16740800 1.0
O O29 1 0.18205100 0.31450600 0.24212200 1.0
O O30 1 0.58719900 0.37499100 0.33754100 1.0
O O31 1 0.21136000 0.51091500 0.42426500 1.0
O O32 1 0.68611900 0.81236100 0.48640800 1.0
O O33 1 0.91812300 0.11974700 0.40898100 1.0
O O34 1 0.08187700 0.88025300 0.59101900 1.0
O O35 1 0.31388100 0.18763900 0.51359200 1.0
O O36 1 0.78864000 0.48908500 0.57573500 1.0
O O37 1 0.41280100 0.62500900 0.66245900 1.0
O O38 1 0.81794900 0.68549400 0.75787800 1.0
O O39 1 0.29478100 0.98689900 0.83259200 1.0
O O40 1 0.68228500 0.98587000 0.67491200 1.0
O O41 1 0.18477300 0.32689200 0.74206500 1.0
O O42 1 0.57575300 0.38620700 0.84447200 1.0
O O43 1 0.19889900 0.52265000 0.92555900 1.0
O O44 1 0.67766600 0.81735000 0.98455400 1.0
O O45 1 0.91515900 0.10929800 0.92475100 1.0
