Li2MnV4CuO12

High-Entropy Materials HEA

MP-ID: mp-774824 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li2MnV4CuO12

MP-ID

mp-774824

Elements

Sites

Density

3.3640

g/cm³

Volume

260.69

Å³

Cell a

6.9369

Cell b

6.9369

Cell c

5.8432

α Angle

74.47

β Angle

74.47

γ Angle

83.17

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
13.26	6.6751	22.0	(1,0,0)
18.29	4.8509	19.3	(1,0,1)
18.31	4.8449	3.6	(1,1,0)
19.28	4.6043	24.3	(1,-1,0)
23.46	3.7913	29.2	(1,0,-1)
25.31	3.5188	17.9	(1,-1,1)
26.71	3.3376	1.2	(2,0,0)
27.68	3.2227	100.0	(2,0,1)
28.31	3.1524	2.4	(2,1,1)
29.30	3.0479	59.5	(2,1,0)
30.55	2.9262	5.7	(2,-1,0)
31.35	2.8535	5.7	(1,1,2)
32.24	2.7764	4.2	(1,0,2)
32.83	2.7281	38.2	(0,0,2)
33.14	2.7033	11.5	(2,-1,1)
34.80	2.5782	27.3	(2,0,-1)
36.01	2.4939	3.0	(2,1,2)
36.37	2.4700	4.4	(2,-1,-1)
37.07	2.4255	2.0	(2,0,2)
38.39	2.3450	1.7	(2,1,-1)
38.61	2.3320	7.6	(1,0,-2)
39.13	2.3022	4.6	(2,-2,0)
39.80	2.2648	5.8	(3,0,1)
39.96	2.2561	10.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.20364

eV/atom

Energy/atom

-7.84316

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-7.0076

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

0.8423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1582

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6294

J/mol·K

Ω Parameter

3.9499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9747

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.606

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7196

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjue aaaefpra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774824

Reference Citation

The crystal structure and related material properties of Li2MnV4CuO12 were obtained from the Materials Project database (MP-ID: mp-774824, 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_Li2MnV4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93689819
_cell_length_b   6.93689819
_cell_length_c   5.84315747
_cell_angle_alpha   74.47444914
_cell_angle_beta   74.47444914
_cell_angle_gamma   83.17213502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnV4CuO12
_chemical_formula_sum   'Li2 Mn1 V4 Cu1 O12'
_cell_volume   260.69261813
_cell_formula_units_Z   1
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  0.75480600  0.24519400  0.50000000  1.0
  Li  Li1  1  0.23850700  0.76149300  0.00000000  1.0
  Mn  Mn2  1  0.08593300  0.91406700  0.50000000  1.0
  V  V3  1  0.79777600  0.60677800  0.02226200  1.0
  V  V4  1  0.60878100  0.80128600  0.52228200  1.0
  V  V5  1  0.39322200  0.20222400  0.97773800  1.0
  V  V6  1  0.19871400  0.39121900  0.47771800  1.0
  Cu  Cu7  1  0.89936700  0.10063300  0.00000000  1.0
  O  O8  1  0.98129600  0.78219200  0.90106700  1.0
  O  O9  1  0.89926800  0.36784300  0.07973400  1.0
  O  O10  1  0.79285400  0.98064200  0.40764500  1.0
  O  O11  1  0.64254900  0.63712600  0.81259300  1.0
  O  O12  1  0.63215700  0.10073200  0.92026600  1.0
  O  O13  1  0.64766900  0.64025800  0.31009600  1.0
  O  O14  1  0.36287400  0.35745100  0.18740700  1.0
  O  O15  1  0.36575100  0.89843400  0.58790200  1.0
  O  O16  1  0.35974200  0.35233100  0.68990400  1.0
  O  O17  1  0.21780800  0.01870400  0.09893300  1.0
  O  O18  1  0.10156600  0.63424900  0.41209800  1.0
  O  O19  1  0.01935800  0.20714600  0.59235500  1.0

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