Li2V2CrO6
High-Entropy Materials HEAMP-ID: mp-780616 · Space group: C2/m (#12)
Basic Information
Formula
Li2V2CrO6
MP-ID
mp-780616
Elements
4
Sites
33
Density
3.8652
g/cm³
Volume
339.94
ų
Cell a
7.8649
Å
Cell b
7.8649
Å
Cell c
6.0622
Å
α Angle
78.39
°
β Angle
78.39
°
γ Angle
69.22
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.98 | 4.9347 | 100.0 | (1,1,1) |
| 35.30 | 2.5427 | 22.5 | (2,-1,-1) |
| 35.57 | 2.5238 | 11.4 | (2,2,-1) |
| 36.41 | 2.4673 | 3.1 | (2,2,2) |
| 36.80 | 2.4421 | 2.5 | (1,1,-2) |
| 37.05 | 2.4263 | 4.7 | (3,0,0) |
| 42.56 | 2.1243 | 45.1 | (2,-1,2) |
| 43.24 | 2.0922 | 21.4 | (3,3,0) |
| 46.34 | 1.9594 | 3.1 | (0,0,3) |
| 46.97 | 1.9346 | 6.2 | (4,1,1) |
| 55.90 | 1.6449 | 1.1 | (3,3,3) |
| 55.99 | 1.6425 | 9.9 | (3,0,3) |
| 56.92 | 1.6179 | 4.6 | (4,4,1) |
| 61.15 | 1.5155 | 5.7 | (1,1,4) |
| 62.03 | 1.4963 | 11.1 | (5,2,2) |
| 62.36 | 1.4890 | 6.1 | (3,-3,0) |
| 62.55 | 1.4850 | 11.8 | (4,1,-2) |
| 65.32 | 1.4286 | 4.4 | (3,0,-3) |
| 65.47 | 1.4256 | 4.3 | (4,-2,1) |
| 66.00 | 1.4155 | 4.1 | (5,2,-1) |
| 73.47 | 1.2890 | 1.3 | (4,1,4) |
| 73.90 | 1.2825 | 2.1 | (5,-1,-1) |
| 73.92 | 1.2822 | 1.0 | (3,3,-3) |
| 73.95 | 1.2817 | 1.1 | (2,-1,-4) |
Energy Properties
Formation Energy/atom
-2.41836
eV/atom
Energy/atom
-7.99349
eV/atom
Energy above Hull
0.0626
eV/atom
Uncorrected Energy
-7.1280
eV/atom
Volume/atom
10.30
ų
c/a Ratio
0.7708
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0001
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.052950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
1.9826
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.930%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0506
smaller = more stable mixing
VEC
3.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.467
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-780616
Reference Citation
The crystal structure and related material properties of Li2V2CrO6 were obtained from the Materials Project database (MP-ID: mp-780616, 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_Li2V2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86487778
_cell_length_b 7.86487778
_cell_length_c 6.06224153
_cell_angle_alpha 78.38560373
_cell_angle_beta 78.38560373
_cell_angle_gamma 69.21926555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V2CrO6
_chemical_formula_sum 'Li6 V6 Cr3 O18'
_cell_volume 339.94254758
_cell_formula_units_Z 3
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 0.66681800 0.00278500 0.33868600 1.0
Li Li1 1 0.00278500 0.66681800 0.33868600 1.0
Li Li2 1 0.67094000 0.32906000 0.00000000 1.0
Li Li3 1 0.32906000 0.67094000 0.00000000 1.0
Li Li4 1 0.99721500 0.33318200 0.66131400 1.0
Li Li5 1 0.33318200 0.99721500 0.66131400 1.0
V V6 1 0.33402300 0.33402300 0.82851600 1.0
V V7 1 0.66597700 0.66597700 0.17148400 1.0
V V8 1 0.67074300 0.99379700 0.83565900 1.0
V V9 1 0.99379700 0.67074300 0.83565900 1.0
V V10 1 0.00620300 0.32925700 0.16434100 1.0
V V11 1 0.32925700 0.00620300 0.16434100 1.0
Cr Cr12 1 0.66643500 0.33356500 0.50000000 1.0
Cr Cr13 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr14 1 0.33356500 0.66643500 0.50000000 1.0
O O15 1 0.51559200 0.51559200 0.25824500 1.0
O O16 1 0.50038100 0.83992100 0.94575500 1.0
O O17 1 0.83992100 0.50038100 0.94575500 1.0
O O18 1 0.48440800 0.48440800 0.74175500 1.0
O O19 1 0.49183600 0.83290200 0.38981400 1.0
O O20 1 0.83290200 0.49183600 0.38981400 1.0
O O21 1 0.49961900 0.16007900 0.05424500 1.0
O O22 1 0.81817800 0.81817800 0.08763200 1.0
O O23 1 0.16007900 0.49961900 0.05424500 1.0
O O24 1 0.50816400 0.16709800 0.61018600 1.0
O O25 1 0.84140100 0.84140100 0.60289200 1.0
O O26 1 0.16709800 0.50816400 0.61018600 1.0
O O27 1 0.83485500 0.17767800 0.27390900 1.0
O O28 1 0.17767800 0.83485500 0.27390900 1.0
O O29 1 0.18182200 0.18182200 0.91236800 1.0
O O30 1 0.82232200 0.16514500 0.72609100 1.0
O O31 1 0.16514500 0.82232200 0.72609100 1.0
O O32 1 0.15859900 0.15859900 0.39710800 1.0
