Li4V3CrO8
High-Entropy Materials HEAMP-ID: mp-769615 · Space group: P-1 (#2)
Basic Information
Formula
Li4V3CrO8
MP-ID
mp-769615
Elements
4
Sites
32
Density
3.9489
g/cm³
Volume
303.25
ų
Cell a
5.1858
Å
Cell b
7.9108
Å
Cell c
7.9203
Å
α Angle
81.72
°
β Angle
83.77
°
γ Angle
70.94
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.14 | 4.8909 | 100.0 | (1,0,0) |
| 35.14 | 2.5537 | 13.7 | (0,1,3) |
| 35.19 | 2.5504 | 13.4 | (1,3,1) |
| 35.20 | 2.5497 | 13.4 | (0,2,-2) |
| 36.75 | 2.4455 | 3.6 | (2,0,0) |
| 36.78 | 2.4439 | 3.3 | (1,1,3) |
| 36.79 | 2.4429 | 3.3 | (0,3,1) |
| 36.81 | 2.4419 | 3.3 | (1,2,-2) |
| 42.68 | 2.1183 | 29.2 | (1,-1,-3) |
| 42.75 | 2.1152 | 29.0 | (2,3,1) |
| 42.75 | 2.1150 | 29.0 | (1,-2,2) |
| 46.76 | 1.9425 | 4.3 | (1,-3,-1) |
| 46.77 | 1.9421 | 4.2 | (2,1,3) |
| 46.78 | 1.9419 | 4.3 | (2,2,-2) |
| 56.42 | 1.6308 | 4.6 | (2,-1,-3) |
| 56.44 | 1.6303 | 1.7 | (3,0,0) |
| 56.49 | 1.6289 | 4.6 | (2,-2,2) |
| 56.49 | 1.6289 | 4.6 | (3,3,1) |
| 61.98 | 1.4973 | 7.7 | (2,-3,-1) |
| 62.00 | 1.4969 | 7.7 | (3,2,-2) |
| 62.01 | 1.4967 | 7.6 | (3,1,3) |
| 62.01 | 1.4966 | 8.0 | (1,4,4) |
| 62.03 | 1.4961 | 8.0 | (0,1,-5) |
| 62.10 | 1.4946 | 8.0 | (1,5,-1) |
Energy Properties
Formation Energy/atom
-2.46142
eV/atom
Energy/atom
-7.71918
eV/atom
Energy above Hull
0.0111
eV/atom
Uncorrected Energy
-6.9320
eV/atom
Volume/atom
9.48
ų
c/a Ratio
1.5273
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.059360
μB/ų
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-769615
Reference Citation
The crystal structure and related material properties of Li4V3CrO8 were obtained from the Materials Project database (MP-ID: mp-769615, 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_Li4V3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18574900
_cell_length_b 7.91083146
_cell_length_c 7.92026920
_cell_angle_alpha 81.72194816
_cell_angle_beta 83.76866568
_cell_angle_gamma 70.94230843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3CrO8
_chemical_formula_sum 'Li8 V6 Cr2 O16'
_cell_volume 303.25110002
_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 0.99924500 0.75114900 0.74801700 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00015600 0.62422900 0.12429900 1.0
Li Li3 1 0.00159300 0.12373100 0.62314000 1.0
Li Li4 1 0.00075500 0.24885100 0.25198300 1.0
Li Li5 1 0.99984400 0.37577100 0.87570100 1.0
Li Li6 1 0.99840700 0.87626900 0.37686000 1.0
Li Li7 1 0.00000000 0.00000000 0.00000000 1.0
V V8 1 0.49929200 0.43764300 0.68802000 1.0
V V9 1 0.50070800 0.56235700 0.31198000 1.0
V V10 1 0.50029800 0.68779300 0.93703100 1.0
V V11 1 0.49970200 0.31220700 0.06296900 1.0
V V12 1 0.49879900 0.93727400 0.18766000 1.0
V V13 1 0.50120100 0.06272600 0.81234000 1.0
Cr Cr14 1 0.49973800 0.18642400 0.43799700 1.0
Cr Cr15 1 0.50026200 0.81357600 0.56200300 1.0
O O16 1 0.72631700 0.60199700 0.71904900 1.0
O O17 1 0.27428700 0.65278500 0.53107600 1.0
O O18 1 0.72518900 0.72426400 0.34505000 1.0
O O19 1 0.27481100 0.27573600 0.65495000 1.0
O O20 1 0.72571300 0.34721500 0.46892400 1.0
O O21 1 0.73018800 0.47084100 0.09528200 1.0
O O22 1 0.27368300 0.39800300 0.28095100 1.0
O O23 1 0.72577200 0.97351900 0.59199400 1.0
O O24 1 0.72736900 0.09839100 0.22233400 1.0
O O25 1 0.26981200 0.52915900 0.90471800 1.0
O O26 1 0.27422800 0.02648100 0.40800600 1.0
O O27 1 0.72889000 0.22259800 0.84499000 1.0
O O28 1 0.26850400 0.15233500 0.03380200 1.0
O O29 1 0.73149600 0.84766500 0.96619800 1.0
O O30 1 0.27111000 0.77740200 0.15501000 1.0
O O31 1 0.27263100 0.90160900 0.77766600 1.0
