LiMn2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-780617 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMn2(BO3)2

MP-ID

mp-780617

Elements

Sites

Density

3.1137

g/cm³

Volume

500.11

Å³

Cell a

5.3001

Cell b

5.8027

Cell c

18.0145

α Angle

83.86

β Angle

82.20

γ Angle

65.86

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
4.96	17.8187	1.5	(0,0,1)
17.22	5.1490	2.0	(0,1,1)
19.03	4.6646	1.0	(0,1,2)
19.93	4.4547	100.0	(0,0,4)
20.06	4.4257	28.4	(1,0,2)
20.68	4.2947	28.4	(1,1,-1)
21.87	4.0649	59.5	(1,0,-2)
22.69	3.9189	82.2	(1,1,3)
23.15	3.8420	14.2	(0,1,-3)
29.96	2.9823	15.8	(1,-1,1)
31.42	2.8473	13.8	(1,2,0)
33.82	2.6502	40.8	(1,0,6)
33.87	2.6463	23.6	(2,1,1)
34.03	2.6343	23.3	(1,1,-5)
34.85	2.5745	79.9	(0,2,2)
35.29	2.5432	5.1	(1,2,4)
35.98	2.4958	3.6	(0,2,-2)
37.15	2.4199	29.5	(1,0,-6)
37.38	2.4059	14.3	(2,0,0)
37.83	2.3783	1.6	(1,1,7)
38.55	2.3351	1.0	(1,-1,5)
39.08	2.3047	3.3	(2,2,2)
39.46	2.2836	23.0	(2,1,-3)
39.58	2.2770	5.2	(1,2,-4)

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Energy Properties

Formation Energy/atom

-2.42240

eV/atom

Energy/atom

-8.17509

eV/atom

Energy above Hull

0.0810

eV/atom

Uncorrected Energy

-7.4971

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

3.3989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071980

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)

aaadzxno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780617

Reference Citation

The crystal structure and related material properties of LiMn2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-780617, 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_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30009400
_cell_length_b   5.80270498
_cell_length_c   18.01444641
_cell_angle_alpha   83.85873955
_cell_angle_beta   82.19576857
_cell_angle_gamma   65.86495076
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2(BO3)2
_chemical_formula_sum   'Li4 Mn8 B8 O24'
_cell_volume   500.10610540
_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  0.82000900  0.77915200  0.38980400  1.0
  Li  Li1  1  0.17999100  0.22084800  0.61019600  1.0
  Li  Li2  1  0.32483200  0.02481400  0.14057500  1.0
  Li  Li3  1  0.67516800  0.97518600  0.85942500  1.0
  Mn  Mn4  1  0.28590400  0.77301700  0.47330400  1.0
  Mn  Mn5  1  0.71578800  0.71732400  0.02983800  1.0
  Mn  Mn6  1  0.71409600  0.22698300  0.52669600  1.0
  Mn  Mn7  1  0.21709100  0.46553000  0.28023600  1.0
  Mn  Mn8  1  0.28421200  0.28267600  0.97016200  1.0
  Mn  Mn9  1  0.78290900  0.53447000  0.71976400  1.0
  Mn  Mn10  1  0.78533800  0.01921600  0.22326400  1.0
  Mn  Mn11  1  0.21466200  0.98078400  0.77673600  1.0
  B  B12  1  0.69890000  0.56204700  0.19394700  1.0
  B  B13  1  0.20020400  0.81978400  0.93776900  1.0
  B  B14  1  0.80740700  0.68479500  0.55389900  1.0
  B  B15  1  0.19259300  0.31520500  0.44610100  1.0
  B  B16  1  0.30110000  0.43795300  0.80605300  1.0
  B  B17  1  0.70462200  0.06180600  0.69035400  1.0
  B  B18  1  0.29537800  0.93819400  0.30964600  1.0
  B  B19  1  0.79979600  0.18021600  0.06223100  1.0
  O  O20  1  0.44383100  0.86832700  0.36995000  1.0
  O  O21  1  0.60974900  0.60010700  0.53857600  1.0
  O  O22  1  0.07340100  0.87160700  0.30420800  1.0
  O  O23  1  0.85816000  0.85653200  0.49703000  1.0
  O  O24  1  0.55017800  0.65908600  0.13417500  1.0
  O  O25  1  0.95642800  0.59092000  0.61273800  1.0
  O  O26  1  0.65178400  0.37667400  0.24428000  1.0
  O  O27  1  0.12982200  0.66014200  0.99209500  1.0
  O  O28  1  0.39025100  0.39989300  0.46142400  1.0
  O  O29  1  0.88657100  0.65529300  0.21277800  1.0
  O  O30  1  0.34821600  0.62332600  0.75572000  1.0
  O  O31  1  0.04357200  0.40908000  0.38726200  1.0
  O  O32  1  0.44982200  0.34091400  0.86582500  1.0
  O  O33  1  0.14184000  0.14346800  0.50297000  1.0
  O  O34  1  0.58619700  0.10556400  0.05164500  1.0
  O  O35  1  0.11342900  0.34470700  0.78722200  1.0
  O  O36  1  0.37194000  0.07559500  0.24721200  1.0
  O  O37  1  0.87017800  0.33985800  0.00790500  1.0
  O  O38  1  0.55616900  0.13167300  0.63005000  1.0
  O  O39  1  0.94962900  0.09305200  0.12312600  1.0
  O  O40  1  0.62806000  0.92440500  0.75278800  1.0
  O  O41  1  0.41380300  0.89443600  0.94835500  1.0
  O  O42  1  0.92659900  0.12839300  0.69579200  1.0
  O  O43  1  0.05037100  0.90694800  0.87687400  1.0

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