LiMnCuO4

高熵材料 HEA

MP-ID: mp-773500 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

LiMnCuO4

MP-ID

mp-773500

Elements

Sites

Density

4.4109

g/cm³

Volume

142.62

Å³

Cell a

5.8928

Cell b

5.8928

Cell c

5.8928

α Angle

121.37

β Angle

120.46

γ Angle

88.42

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.44	4.8102	90.4	(1,0,0)
18.62	4.7650	100.0	(0,1,0)
30.99	2.8853	1.1	(1,-1,-1)
35.38	2.5373	11.2	(2,1,-1)
35.47	2.5306	24.0	(1,2,-1)
36.02	2.4933	35.6	(1,0,1)
36.31	2.4743	24.8	(0,1,1)
37.39	2.4051	13.7	(2,0,0)
37.76	2.3825	13.2	(0,2,0)
42.82	2.1119	36.6	(2,2,-2)
44.08	2.0544	67.4	(0,0,2)
47.50	1.9140	13.1	(2,1,0)
47.73	1.9054	3.8	(1,2,0)
47.86	1.9005	2.6	(2,-1,1)
48.54	1.8756	4.4	(1,-2,-1)
56.71	1.6232	6.4	(3,2,-2)
56.78	1.6214	5.5	(2,3,-2)
58.07	1.5883	3.4	(0,3,0)
58.12	1.5871	10.6	(1,0,2)
58.45	1.5790	12.3	(0,1,2)
63.14	1.4726	41.7	(2,2,0)
63.60	1.4629	10.1	(2,-2,2)
64.60	1.4427	9.9	(2,-2,-2)
65.86	1.4182	4.4	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.63252

eV/atom

Energy/atom

-6.62709

eV/atom

Energy above Hull

0.0101

eV/atom

Uncorrected Energy

-5.9962

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1051

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014760

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

1.9609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0028

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhmm aaadcgpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773500

Reference Citation

The crystal structure and related material properties of LiMnCuO4 were obtained from the Materials Project database (MP-ID: mp-773500, 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_LiMnCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89279514
_cell_length_b   5.89279514
_cell_length_c   5.89279514
_cell_angle_alpha   121.36649412
_cell_angle_beta   120.46313375
_cell_angle_gamma   88.42449697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCuO4
_chemical_formula_sum   'Li2 Mn2 Cu2 O8'
_cell_volume   142.62277970
_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  0.12930800  0.37930800  0.75000000  1.0
  Li  Li1  1  0.87069200  0.62069200  0.25000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.27210700  0.79503800  0.02293100  1.0
  O  O7  1  0.28151400  0.25084200  0.03067200  1.0
  O  O8  1  0.72017000  0.25084200  0.46932800  1.0
  O  O9  1  0.27210700  0.24917600  0.47706900  1.0
  O  O10  1  0.72789300  0.75082400  0.52293100  1.0
  O  O11  1  0.71848600  0.74915800  0.96932800  1.0
  O  O12  1  0.27983000  0.74915800  0.53067200  1.0
  O  O13  1  0.72789300  0.20496200  0.97706900  1.0

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