Li4Mn3VO8

High-Entropy Materials HEA

MP-ID: mp-804062 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Mn3VO8

MP-ID

mp-804062

Elements

Sites

Density

4.0118

g/cm³

Volume

153.77

Å³

Cell a

5.9363

Cell b

5.9554

Cell c

5.9985

α Angle

119.56

β Angle

118.47

γ Angle

90.42

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
18.05	4.9156	2.4	(0,1,-1)
18.26	4.8581	100.0	(1,0,-1)
34.14	2.6261	16.5	(1,0,1)
35.07	2.5587	16.7	(1,-2,1)
35.28	2.5441	11.1	(1,2,-1)
36.31	2.4743	4.4	(2,0,0)
36.56	2.4578	5.3	(0,2,-2)
36.58	2.4564	4.3	(0,2,0)
37.01	2.4290	4.2	(2,0,-2)
41.52	2.1749	30.8	(0,0,2)
42.87	2.1097	26.5	(2,-2,0)
43.20	2.0942	26.0	(2,2,-2)
46.46	1.9547	5.9	(1,-2,-1)
46.58	1.9496	4.1	(1,2,-3)
46.90	1.9374	4.3	(3,0,-1)
55.32	1.6608	4.8	(1,0,-3)
56.86	1.6194	1.9	(3,0,-3)
56.86	1.6193	4.1	(3,-2,-1)
57.26	1.6090	5.2	(3,2,-3)
60.71	1.5255	7.4	(2,-2,2)
61.00	1.5189	8.2	(2,2,0)
61.70	1.5034	7.8	(2,-2,-2)
61.93	1.4984	6.9	(2,2,-4)
62.37	1.4888	6.5	(0,4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.11004

eV/atom

Energy/atom

-7.34687

eV/atom

Energy above Hull

0.1895

eV/atom

Uncorrected Energy

-6.5844

eV/atom

Volume/atom

9.61

Å³

c/a Ratio

1.0105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.091040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.8835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1026

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.243

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadwuta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-804062

Reference Citation

The crystal structure and related material properties of Li4Mn3VO8 were obtained from the Materials Project database (MP-ID: mp-804062, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Mn3VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93626000
_cell_length_b   5.95539402
_cell_length_c   5.99847255
_cell_angle_alpha   119.55856397
_cell_angle_beta   118.47323640
_cell_angle_gamma   90.42393572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3VO8
_chemical_formula_sum   'Li4 Mn3 V1 O8'
_cell_volume   153.77368202
_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  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.50000000  0.50000000  0.50000000  1.0
  V  V7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.72802200  0.74464700  0.50921000  1.0
  O  O9  1  0.26028400  0.74541300  0.03670100  1.0
  O  O10  1  0.75297800  0.21369300  0.51791000  1.0
  O  O11  1  0.27197800  0.25535300  0.49079000  1.0
  O  O12  1  0.21317800  0.27283400  0.97987600  1.0
  O  O13  1  0.73971600  0.25458700  0.96329900  1.0
  O  O14  1  0.24702200  0.78630700  0.48209000  1.0
  O  O15  1  0.78682200  0.72716600  0.02012400  1.0

Get direct link