LiMn2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-851119 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMn2(BO3)2

MP-ID

mp-851119

Elements

Sites

Density

3.1144

g/cm³

Volume

499.99

Å³

Cell a

5.3023

Cell b

5.8177

Cell c

16.4433

α Angle

99.66

β Angle

90.25

γ Angle

90.72

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.25	5.1417	2.1	(0,1,1)
19.95	4.4502	100.0	(1,0,-2)
20.07	4.4235	27.3	(1,0,2)
20.61	4.3104	28.3	(0,1,-3)
21.93	4.0524	62.6	(0,0,4)
22.75	3.9090	81.9	(1,-1,1)
23.01	3.8659	14.6	(1,1,-1)
29.96	2.9825	16.1	(1,1,3)
31.29	2.8583	14.5	(0,2,-2)
33.81	2.6509	41.6	(2,0,0)
33.89	2.6449	25.0	(1,-1,5)
33.92	2.6427	22.5	(1,1,-5)
34.90	2.5709	80.6	(0,2,2)
35.39	2.5365	5.3	(1,-2,0)
35.80	2.5080	4.1	(1,2,0)
37.26	2.4135	30.1	(1,0,-6)
37.46	2.4008	13.6	(1,0,6)
37.97	2.3699	1.9	(2,-1,-1)
38.43	2.3427	1.0	(2,1,1)
39.06	2.3061	3.2	(1,-2,4)
39.31	2.2920	5.2	(1,2,-4)
39.44	2.2845	23.0	(0,1,-7)
39.83	2.2630	4.4	(2,-1,3)
40.02	2.2531	21.7	(2,1,-3)

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Energy Properties

Formation Energy/atom

-2.42082

eV/atom

Energy/atom

-8.17350

eV/atom

Energy above Hull

0.0825

eV/atom

Uncorrected Energy

-7.4955

eV/atom

Volume/atom

11.36

Å³

c/a Ratio

3.1011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072000

μB/Å³

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

0.7283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9384

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzvty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851119

Reference Citation

The crystal structure and related material properties of LiMn2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-851119, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30232300
_cell_length_b   5.81772735
_cell_length_c   16.44325660
_cell_angle_alpha   99.66100574
_cell_angle_beta   90.25037976
_cell_angle_gamma   90.71922394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2(BO3)2
_chemical_formula_sum   'Li4 Mn8 B8 O24'
_cell_volume   499.98904809
_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  0.16240100  0.06006400  0.61500000  1.0
  Li  Li1  1  0.32938300  0.19240000  0.13471500  1.0
  Li  Li2  1  0.67061700  0.80760000  0.86528500  1.0
  Li  Li3  1  0.83759900  0.93993600  0.38500000  1.0
  Mn  Mn4  1  0.30053600  0.29973700  0.95826600  1.0
  Mn  Mn5  1  0.80698500  0.03568800  0.21300200  1.0
  Mn  Mn6  1  0.68448100  0.21743800  0.53523800  1.0
  Mn  Mn7  1  0.80780800  0.54483100  0.70764500  1.0
  Mn  Mn8  1  0.19219200  0.45516900  0.29235500  1.0
  Mn  Mn9  1  0.31551900  0.78256200  0.46476200  1.0
  Mn  Mn10  1  0.19301500  0.96431200  0.78699800  1.0
  Mn  Mn11  1  0.69946400  0.70026300  0.04173400  1.0
  B  B12  1  0.67464100  0.04703200  0.70460300  1.0
  B  B13  1  0.17472200  0.28673600  0.45813900  1.0
  B  B14  1  0.32286800  0.46982000  0.79623800  1.0
  B  B15  1  0.82333400  0.20611600  0.04967300  1.0
  B  B16  1  0.17666600  0.79388400  0.95032700  1.0
  B  B17  1  0.67713200  0.53018000  0.20376200  1.0
  B  B18  1  0.82527800  0.71326400  0.54186100  1.0
  B  B19  1  0.32535900  0.95296800  0.29539700  1.0
  O  O20  1  0.41701000  0.03264100  0.69623600  1.0
  O  O21  1  0.81556800  0.17461100  0.65447500  1.0
  O  O22  1  0.30536800  0.15282500  0.50842600  1.0
  O  O23  1  0.67341500  0.34739300  0.00956400  1.0
  O  O24  1  0.19633600  0.07373600  0.24205300  1.0
  O  O25  1  0.19559100  0.29879800  0.83310300  1.0
  O  O26  1  0.68591800  0.05464300  0.09369400  1.0
  O  O27  1  0.92225100  0.25358100  0.44484900  1.0
  O  O28  1  0.57422100  0.50135900  0.80289200  1.0
  O  O29  1  0.07872500  0.21795000  0.05212900  1.0
  O  O30  1  0.30645900  0.44079400  0.41687000  1.0
  O  O31  1  0.83101900  0.38159000  0.24085700  1.0
  O  O32  1  0.16898100  0.61841000  0.75914300  1.0
  O  O33  1  0.69354100  0.55920600  0.58313000  1.0
  O  O34  1  0.92127500  0.78205000  0.94787100  1.0
  O  O35  1  0.42577900  0.49864100  0.19710800  1.0
  O  O36  1  0.07774900  0.74641900  0.55515100  1.0
  O  O37  1  0.31408200  0.94535700  0.90630600  1.0
  O  O38  1  0.80440900  0.70120200  0.16689700  1.0
  O  O39  1  0.80366400  0.92626400  0.75794700  1.0
  O  O40  1  0.32658500  0.65260700  0.99043600  1.0
  O  O41  1  0.69463200  0.84717500  0.49157400  1.0
  O  O42  1  0.18443200  0.82538900  0.34552500  1.0
  O  O43  1  0.58299000  0.96735900  0.30376400  1.0

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