Li4V3CrO8

High-Entropy Materials HEA

MP-ID: mp-807998 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4V3CrO8

MP-ID

mp-807998

Elements

Sites

Density

3.9940

g/cm³

Volume

149.92

Å³

Cell a

5.1846

Cell b

5.9470

Cell c

5.9484

α Angle

119.99

β Angle

89.99

γ Angle

106.66

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
18.13	4.8928	100.0	(1,0,0)
35.37	2.5376	13.5	(0,0,2)
35.39	2.5366	17.4	(1,-2,0)
35.39	2.5364	13.4	(0,2,-2)
36.74	2.4464	3.6	(2,0,0)
36.99	2.4305	47.6	(0,2,0)
36.99	2.4303	3.3	(1,0,-2)
36.99	2.4301	47.0	(1,-2,2)
42.88	2.1090	29.3	(1,0,2)
42.91	2.1078	2.3	(1,2,-2)
42.91	2.1077	2.5	(2,-2,0)
46.92	1.9365	7.1	(1,2,0)
46.93	1.9360	8.7	(2,-2,2)
46.94	1.9358	4.4	(2,0,-2)
56.42	1.6309	1.9	(3,0,0)
56.58	1.6267	4.5	(2,0,2)
56.61	1.6260	2.4	(2,2,-2)
56.61	1.6258	1.8	(3,-2,0)
62.11	1.4944	1.1	(3,-2,2)
62.13	1.4941	7.8	(3,0,-2)
62.47	1.4868	7.8	(1,-4,2)
65.60	1.4232	1.9	(0,2,2)
65.61	1.4230	1.5	(1,-2,4)
65.62	1.4228	1.5	(2,-2,-2)

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Energy Properties

Formation Energy/atom

0.62716

eV/atom

Energy/atom

-4.63060

eV/atom

Energy above Hull

3.0997

eV/atom

Uncorrected Energy

-3.8434

eV/atom

Volume/atom

9.37

Å³

c/a Ratio

1.1473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9245

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039520

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

1.6351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0907

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtzgw aaabwbze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807998

Reference Citation

The crystal structure and related material properties of Li4V3CrO8 were obtained from the Materials Project database (MP-ID: mp-807998, 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_Li4V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18463800
_cell_length_b   5.94699878
_cell_length_c   5.94836959
_cell_angle_alpha   119.98526732
_cell_angle_beta   89.98708324
_cell_angle_gamma   106.65555940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3CrO8
_chemical_formula_sum   'Li4 V3 Cr1 O8'
_cell_volume   149.91572357
_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  0.00109800  0.49921400  0.75222000  1.0
  Li  Li1  1  0.99890200  0.50078600  0.24778000  1.0
  Li  Li2  1  0.99976100  0.98973900  0.75499800  1.0
  Li  Li3  1  0.00023900  0.01026100  0.24500200  1.0
  V  V4  1  0.50000000  0.00000000  0.50000000  1.0
  V  V5  1  0.50000000  0.00000000  0.00000000  1.0
  V  V6  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.27316300  0.49934300  0.62909400  1.0
  O  O9  1  0.73048500  0.00537500  0.36909800  1.0
  O  O10  1  0.26996200  0.50278300  0.12566100  1.0
  O  O11  1  0.73096100  0.99817700  0.87114700  1.0
  O  O12  1  0.26951500  0.99462500  0.63090200  1.0
  O  O13  1  0.72683700  0.50065700  0.37090600  1.0
  O  O14  1  0.26903900  0.00182300  0.12885300  1.0
  O  O15  1  0.73003800  0.49721700  0.87433900  1.0

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