Li4VCr3O8
High-Entropy Materials HEAMP-ID: mp-802792 · Space group: P-1 (#2)
Basic Information
Formula
Li4VCr3O8
MP-ID
mp-802792
Elements
4
Sites
32
Density
4.0377
g/cm³
Volume
298.32
ų
Cell a
5.1566
Å
Cell b
5.9622
Å
Cell c
10.7170
Å
α Angle
105.90
°
β Angle
94.61
°
γ Angle
107.03
°
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 |
|---|---|---|---|
| 23.04 | 3.8610 | 20.4 | (1,0,-2) |
| 27.56 | 3.2365 | 68.1 | (1,0,2) |
| 31.36 | 2.8524 | 9.9 | (1,-2,1) |
| 35.38 | 2.5370 | 25.6 | (0,0,4) |
| 35.41 | 2.5352 | 100.0 | (0,2,-3) |
| 36.93 | 2.4338 | 22.7 | (0,2,1) |
| 37.04 | 2.4273 | 16.4 | (2,0,0) |
| 41.24 | 2.1890 | 20.8 | (1,2,-1) |
| 42.84 | 2.1111 | 53.6 | (2,-2,-1) |
| 46.59 | 1.9495 | 10.8 | (1,-2,-3) |
| 47.04 | 1.9320 | 7.8 | (2,-2,3) |
| 47.07 | 1.9305 | 39.0 | (2,0,-4) |
| 49.37 | 1.8461 | 11.7 | (1,-2,5) |
| 51.92 | 1.7611 | 2.9 | (1,2,-5) |
| 54.22 | 1.6917 | 6.6 | (1,0,-6) |
| 56.47 | 1.6296 | 9.0 | (3,-2,1) |
| 56.60 | 1.6262 | 8.9 | (3,0,-2) |
| 56.90 | 1.6183 | 2.5 | (2,0,4) |
| 56.97 | 1.6164 | 4.3 | (2,2,-3) |
| 58.81 | 1.5701 | 17.8 | (1,2,3) |
| 61.09 | 1.5169 | 15.5 | (1,0,6) |
| 62.49 | 1.4862 | 1.9 | (2,2,1) |
| 62.52 | 1.4856 | 4.0 | (0,2,-7) |
| 63.05 | 1.4744 | 1.9 | (3,-2,-3) |
Energy Properties
Formation Energy/atom
1.12719
eV/atom
Energy/atom
-4.20172
eV/atom
Energy above Hull
3.5571
eV/atom
Uncorrected Energy
-3.4882
eV/atom
Volume/atom
9.32
ų
c/a Ratio
2.0783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
36.4396
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.122150
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
1.2988
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.018%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0882
smaller = more stable mixing
VEC
3.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.183
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-802792
Reference Citation
The crystal structure and related material properties of Li4VCr3O8 were obtained from the Materials Project database (MP-ID: mp-802792, 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_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15659600
_cell_length_b 5.96221625
_cell_length_c 10.71702966
_cell_angle_alpha 105.90492066
_cell_angle_beta 94.61416383
_cell_angle_gamma 107.03158305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li8 V2 Cr6 O16'
_cell_volume 298.31807233
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50261700 0.62712900 0.74862000 1.0
Li Li2 1 0.49738300 0.37287100 0.25138000 1.0
Li Li3 1 0.99943300 0.74884500 0.50052500 1.0
Li Li4 1 0.00000000 0.50000000 0.00000000 1.0
Li Li5 1 0.49876600 0.12413500 0.74926600 1.0
Li Li6 1 0.50123400 0.87586500 0.25073400 1.0
Li Li7 1 0.00056700 0.25115500 0.49947500 1.0
V V8 1 0.74779800 0.30864800 0.87598000 1.0
V V9 1 0.25220200 0.69135200 0.12402000 1.0
Cr Cr10 1 0.75004500 0.06350600 0.37514700 1.0
Cr Cr11 1 0.75043200 0.81035400 0.87447400 1.0
Cr Cr12 1 0.24995000 0.43615000 0.62502200 1.0
Cr Cr13 1 0.24956800 0.18964600 0.12552600 1.0
Cr Cr14 1 0.75005000 0.56385000 0.37497800 1.0
Cr Cr15 1 0.24995500 0.93649400 0.62485300 1.0
O O16 1 0.39712400 0.15961000 0.43942000 1.0
O O17 1 0.10357900 0.46750200 0.31078600 1.0
O O18 1 0.39401400 0.90639000 0.93816000 1.0
O O19 1 0.10645500 0.21209100 0.80991400 1.0
O O20 1 0.60287600 0.84039000 0.56058000 1.0
O O21 1 0.89642100 0.53249800 0.68921400 1.0
O O22 1 0.89627600 0.28525900 0.18987900 1.0
O O23 1 0.60955800 0.59290500 0.05878600 1.0
O O24 1 0.39679800 0.65972100 0.43967400 1.0
O O25 1 0.10272900 0.96733200 0.31104600 1.0
O O26 1 0.39044200 0.40709500 0.94121400 1.0
O O27 1 0.10372400 0.71474100 0.81012100 1.0
O O28 1 0.89727100 0.03266800 0.68895400 1.0
O O29 1 0.89354500 0.78790900 0.19008600 1.0
O O30 1 0.60320200 0.34027900 0.56032600 1.0
O O31 1 0.60598600 0.09361000 0.06184000 1.0
