LiMn2O4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016095 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

LiMn2O4

MP-ID

mp-1016095

Elements

Sites

Density

4.3202

g/cm³

Volume

417.00

Å³

Cell a

5.8122

Cell b

5.8122

Cell c

14.2426

α Angle

87.82

β Angle

87.82

γ Angle

60.17

Space Group

Point Group

Crystal System

Monoclinic

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
17.65	5.0242	24.0	(1,1,-2,0)
21.20	4.1917	29.9	(1,1,-2,2)
22.10	4.0216	100.0	(1,1,-2,-2)
25.03	3.5572	4.5	(0,0,0,4)
30.14	2.9653	58.4	(1,1,-2,4)
31.45	2.8449	21.1	(1,1,-2,-4)
35.74	2.5121	19.3	(2,2,-4,0)
36.05	2.4913	31.3	(2,0,-2,1)
36.18	2.4827	56.3	(1,-1,0,3)
36.33	2.4725	7.7	(2,0,-2,-1)
37.44	2.4021	3.9	(2,2,-4,2)
37.94	2.3715	6.8	(0,0,0,6)
38.53	2.3368	1.4	(2,2,-4,-2)
40.14	2.2464	2.2	(2,0,-2,3)
40.92	2.2057	35.5	(2,0,-2,-3)
41.38	2.1819	2.2	(1,1,-2,6)
43.16	2.0959	16.3	(2,2,-4,4)
44.50	2.0359	3.0	(1,-1,0,5)
45.09	2.0108	3.9	(2,2,-4,-4)
47.67	1.9078	6.3	(2,0,-2,5)
48.03	1.8941	1.6	(3,1,-4,1)
48.48	1.8776	2.4	(3,1,-4,-1)
48.79	1.8665	30.3	(2,0,-2,-5)
51.13	1.7865	14.1	(3,1,-4,3)

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Energy Properties

Formation Energy/atom

-2.00900

eV/atom

Energy/atom

-7.72683

eV/atom

Energy above Hull

0.0591

eV/atom

Uncorrected Energy

-6.8577

eV/atom

Volume/atom

9.93

Å³

c/a Ratio

2.4505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.9088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.253%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0443

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfvfa aaadzmbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016095

Reference Citation

The crystal structure and related material properties of LiMn2O4 were obtained from the Materials Project database (MP-ID: mp-1016095, 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_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81217252
_cell_length_b   5.81217252
_cell_length_c   14.24257461
_cell_angle_alpha   87.82151430
_cell_angle_beta   87.82151430
_cell_angle_gamma   60.17343167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2O4
_chemical_formula_sum   'Li6 Mn12 O24'
_cell_volume   416.99703037
_cell_formula_units_Z   6
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  0.47822400  0.70359500  0.18153000  1.0
  Li  Li1  1  0.93995400  0.23281200  0.19091600  1.0
  Li  Li2  1  0.70359500  0.47822400  0.68153000  1.0
  Li  Li3  1  0.23281200  0.93995400  0.69091600  1.0
  Li  Li4  1  0.28670600  0.02565800  0.32220000  1.0
  Li  Li5  1  0.02565800  0.28670600  0.82220000  1.0
  Mn  Mn6  1  0.76083600  0.51366900  0.49114200  1.0
  Mn  Mn7  1  0.24636200  0.00008900  0.50444800  1.0
  Mn  Mn8  1  0.47058100  0.22321400  0.15807100  1.0
  Mn  Mn9  1  0.97337700  0.72003000  0.15982500  1.0
  Mn  Mn10  1  0.52391600  0.27305100  0.84557300  1.0
  Mn  Mn11  1  0.02367400  0.77275000  0.84488700  1.0
  Mn  Mn12  1  0.51366900  0.76083600  0.99114200  1.0
  Mn  Mn13  1  0.00008900  0.24636200  0.00444800  1.0
  Mn  Mn14  1  0.72003000  0.97337700  0.65982500  1.0
  Mn  Mn15  1  0.22321400  0.47058100  0.65807100  1.0
  Mn  Mn16  1  0.77275000  0.02367400  0.34488700  1.0
  Mn  Mn17  1  0.27305100  0.52391600  0.34557300  1.0
  O  O18  1  0.69400400  0.42708200  0.92502200  1.0
  O  O19  1  0.17669800  0.93921300  0.92066300  1.0
  O  O20  1  0.32252300  0.05810200  0.08045300  1.0
  O  O21  1  0.81097400  0.56607100  0.08426400  1.0
  O  O22  1  0.42708200  0.69400400  0.42502200  1.0
  O  O23  1  0.93921300  0.17669800  0.42066300  1.0
  O  O24  1  0.56607100  0.81097400  0.58426400  1.0
  O  O25  1  0.05810200  0.32252300  0.58045300  1.0
  O  O26  1  0.17817400  0.43342000  0.90677900  1.0
  O  O27  1  0.68974600  0.93411000  0.90797300  1.0
  O  O28  1  0.31080800  0.56464100  0.09775300  1.0
  O  O29  1  0.81862400  0.06456600  0.09958200  1.0
  O  O30  1  0.43342000  0.17817400  0.40677900  1.0
  O  O31  1  0.93411000  0.68974600  0.40797300  1.0
  O  O32  1  0.56464100  0.31080800  0.59775300  1.0
  O  O33  1  0.06456600  0.81862400  0.59958200  1.0
  O  O34  1  0.35475400  0.59931900  0.76084000  1.0
  O  O35  1  0.85705700  0.10530500  0.76173600  1.0
  O  O36  1  0.14347400  0.38137600  0.23333700  1.0
  O  O37  1  0.63488800  0.89610800  0.23715500  1.0
  O  O38  1  0.59931900  0.35475400  0.26084000  1.0
  O  O39  1  0.10530500  0.85705700  0.26173600  1.0
  O  O40  1  0.38137600  0.14347400  0.73333700  1.0
  O  O41  1  0.89610800  0.63488800  0.73715500  1.0

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