Li2Mn3(BO3)3

高熵材料 HEA

MP-ID: mp-850965 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn3(BO3)3

MP-ID

mp-850965

Elements

Sites

Density

3.1502

g/cm³

Volume

374.39

Å³

Cell a

6.1087

Cell b

7.8944

Cell c

9.1119

α Angle

110.30

β Angle

107.95

γ Angle

99.09

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
17.14	5.1749	1.9	(1,-1,0)
19.99	4.4424	19.0	(1,1,-1)
20.12	4.4136	100.0	(0,1,1)
20.72	4.2872	26.3	(0,1,-2)
22.00	4.0406	57.7	(1,0,-2)
22.83	3.8957	78.3	(0,2,-1)
22.95	3.8745	14.9	(1,0,1)
25.19	3.5351	1.5	(0,2,0)
25.84	3.4479	1.9	(0,2,-2)
29.65	3.0133	16.5	(2,0,-1)
31.27	2.8601	15.7	(1,-2,2)
33.86	2.6472	2.3	(2,1,-2)
33.87	2.6466	37.5	(1,2,0)
33.97	2.6394	30.4	(1,2,-3)
34.21	2.6208	24.5	(0,0,3)
34.67	2.5874	93.6	(2,-2,0)
35.43	2.5335	2.5	(1,-3,1)
35.52	2.5272	4.3	(2,-1,1)
37.35	2.4077	9.9	(2,1,-3)
37.57	2.3939	28.0	(1,-1,-3)
38.19	2.3567	3.1	(0,3,0)
38.20	2.3560	2.3	(2,1,0)
39.19	2.2986	1.8	(0,3,-3)
39.42	2.2859	5.4	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.44809

eV/atom

Energy/atom

-8.08772

eV/atom

Energy above Hull

0.0594

eV/atom

Uncorrected Energy

-7.4297

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

1.4916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.176

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9825

J/mol·K

Ω Parameter

0.6749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9650

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8661

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeaxlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850965

Reference Citation

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850965, 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_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10867000
_cell_length_b   7.89436568
_cell_length_c   9.11189605
_cell_angle_alpha   110.30091873
_cell_angle_beta   107.94614518
_cell_angle_gamma   99.09130749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.38782111
_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  0.78446400  0.45399400  0.61949200  1.0
  Li  Li1  1  0.56483300  0.87522700  0.05524800  1.0
  Li  Li2  1  0.43516700  0.12477300  0.94475100  1.0
  Li  Li3  1  0.21553600  0.54600600  0.38050800  1.0
  Mn  Mn4  1  0.35845400  0.11222500  0.26740800  1.0
  Mn  Mn5  1  0.94655300  0.19252300  0.41202300  1.0
  Mn  Mn6  1  0.28177900  0.53305000  0.05979600  1.0
  Mn  Mn7  1  0.71822100  0.46695000  0.94020400  1.0
  Mn  Mn8  1  0.05344700  0.80747700  0.58797700  1.0
  Mn  Mn9  1  0.64154600  0.88777500  0.73259200  1.0
  B  B10  1  0.06305100  0.79464300  0.92423800  1.0
  B  B11  1  0.28977100  0.54432000  0.73036200  1.0
  B  B12  1  0.60195500  0.85445600  0.38914500  1.0
  B  B13  1  0.39804500  0.14554400  0.61085500  1.0
  B  B14  1  0.71022900  0.45568000  0.26963800  1.0
  B  B15  1  0.93694900  0.20535700  0.07576200  1.0
  O  O16  1  0.25484900  0.95719700  0.00541100  1.0
  O  O17  1  0.90074700  0.74155700  0.75779700  1.0
  O  O18  1  0.32991000  0.65920900  0.64754700  1.0
  O  O19  1  0.62716900  0.96592700  0.29971400  1.0
  O  O20  1  0.09182800  0.39128200  0.65753400  1.0
  O  O21  1  0.42368600  0.68848300  0.31745600  1.0
  O  O22  1  0.44901200  0.60253400  0.90345900  1.0
  O  O23  1  0.76642500  0.92629600  0.55725200  1.0
  O  O24  1  0.96835900  0.32662400  0.99859000  1.0
  O  O25  1  0.03164100  0.67337600  0.00141000  1.0
  O  O26  1  0.23357500  0.07370400  0.44274800  1.0
  O  O27  1  0.55098800  0.39746600  0.09654100  1.0
  O  O28  1  0.57631400  0.31151700  0.68254400  1.0
  O  O29  1  0.90817200  0.60871800  0.34246600  1.0
  O  O30  1  0.37283100  0.03407300  0.70028600  1.0
  O  O31  1  0.67009000  0.34079100  0.35245300  1.0
  O  O32  1  0.09925300  0.25844300  0.24220300  1.0
  O  O33  1  0.74515100  0.04280300  0.99458900  1.0

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