Li2V3CoO8
High-Entropy Materials HEAMP-ID: mp-773321 · Space group: P4_332 (#212)
Basic Information
Formula
Li2V3CoO8
MP-ID
mp-773321
Elements
4
Sites
56
Density
4.1774
g/cm³
Volume
562.29
ų
Cell a
8.2538
Å
Cell b
8.2538
Å
Cell c
8.2538
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_332
Point Group
432
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.62 | 4.7653 | 100.0 | (1,1,1) |
| 36.09 | 2.4886 | 46.5 | (3,1,1) |
| 37.76 | 2.3827 | 8.6 | (2,2,2) |
| 43.88 | 2.0635 | 57.1 | (4,0,0) |
| 48.05 | 1.8936 | 9.6 | (3,3,1) |
| 58.07 | 1.5885 | 19.9 | (5,1,1) |
| 63.79 | 1.4591 | 33.8 | (4,4,0) |
| 67.09 | 1.3952 | 13.3 | (5,3,1) |
| 75.54 | 1.2587 | 4.7 | (5,3,3) |
| 76.57 | 1.2443 | 5.5 | (6,2,2) |
| 80.65 | 1.1913 | 8.7 | (4,4,4) |
| 83.68 | 1.1558 | 7.1 | (7,1,1) |
Energy Properties
Formation Energy/atom
-2.24818
eV/atom
Energy/atom
-7.80437
eV/atom
Energy above Hull
0.1770
eV/atom
Uncorrected Energy
-6.9305
eV/atom
Volume/atom
10.04
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
16.0000
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.028450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
1.3814
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.077%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0083
smaller = more stable mixing
VEC
4.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.637
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773321
Reference Citation
The crystal structure and related material properties of Li2V3CoO8 were obtained from the Materials Project database (MP-ID: mp-773321, 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_Li2V3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25380600
_cell_length_b 8.25380600
_cell_length_c 8.25380600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3CoO8
_chemical_formula_sum 'Li8 V12 Co4 O32'
_cell_volume 562.29312120
_cell_formula_units_Z 4
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 0.00326600 0.00326600 0.00326600 1.0
Li Li1 1 0.24673400 0.24673400 0.24673400 1.0
Li Li2 1 0.25326600 0.75326600 0.74673400 1.0
Li Li3 1 0.49673400 0.99673400 0.50326600 1.0
Li Li4 1 0.50326600 0.49673400 0.99673400 1.0
Li Li5 1 0.74673400 0.25326600 0.75326600 1.0
Li Li6 1 0.75326600 0.74673400 0.25326600 1.0
Li Li7 1 0.99673400 0.50326600 0.49673400 1.0
V V8 1 0.12518700 0.12481300 0.62500000 1.0
V V9 1 0.12500000 0.37481300 0.87518700 1.0
V V10 1 0.12481300 0.62500000 0.12518700 1.0
V V11 1 0.37518700 0.37500000 0.62518700 1.0
V V12 1 0.37500000 0.62518700 0.37518700 1.0
V V13 1 0.37481300 0.87518700 0.12500000 1.0
V V14 1 0.62518700 0.37518700 0.37500000 1.0
V V15 1 0.62500000 0.12518700 0.12481300 1.0
V V16 1 0.62481300 0.87500000 0.87481300 1.0
V V17 1 0.87518700 0.12500000 0.37481300 1.0
V V18 1 0.87500000 0.87481300 0.62481300 1.0
V V19 1 0.87481300 0.62481300 0.87500000 1.0
Co Co20 1 0.12500000 0.87500000 0.37500000 1.0
Co Co21 1 0.37500000 0.12500000 0.87500000 1.0
Co Co22 1 0.62500000 0.62500000 0.62500000 1.0
Co Co23 1 0.87500000 0.37500000 0.12500000 1.0
O O24 1 0.10961000 0.11354200 0.38691700 1.0
O O25 1 0.11308300 0.89039000 0.61354200 1.0
O O26 1 0.11479600 0.61479600 0.88520400 1.0
O O27 1 0.13645800 0.14039000 0.86308300 1.0
O O28 1 0.11354200 0.38691700 0.10961000 1.0
O O29 1 0.13520400 0.36479600 0.63520400 1.0
O O30 1 0.13691700 0.63645800 0.35961000 1.0
O O31 1 0.14039000 0.86308300 0.13645800 1.0
O O32 1 0.35961000 0.13691700 0.63645800 1.0
O O33 1 0.36308300 0.36354200 0.85961000 1.0
O O34 1 0.36479600 0.63520400 0.13520400 1.0
O O35 1 0.38645800 0.61308300 0.60961000 1.0
O O36 1 0.36354200 0.85961000 0.36308300 1.0
O O37 1 0.38520400 0.38520400 0.38520400 1.0
O O38 1 0.38691700 0.10961000 0.11354200 1.0
O O39 1 0.39039000 0.88645800 0.88691700 1.0
O O40 1 0.60961000 0.38645800 0.61308300 1.0
O O41 1 0.61308300 0.60961000 0.38645800 1.0
O O42 1 0.61479600 0.88520400 0.11479600 1.0
O O43 1 0.63645800 0.35961000 0.13691700 1.0
O O44 1 0.61354200 0.11308300 0.89039000 1.0
O O45 1 0.63520400 0.13520400 0.36479600 1.0
O O46 1 0.63691700 0.86354200 0.64039000 1.0
O O47 1 0.64039000 0.63691700 0.86354200 1.0
O O48 1 0.85961000 0.36308300 0.36354200 1.0
O O49 1 0.86308300 0.13645800 0.14039000 1.0
O O50 1 0.86479600 0.86479600 0.86479600 1.0
O O51 1 0.88645800 0.88691700 0.39039000 1.0
O O52 1 0.86354200 0.64039000 0.63691700 1.0
O O53 1 0.88520400 0.11479600 0.61479600 1.0
O O54 1 0.88691700 0.39039000 0.88645800 1.0
O O55 1 0.89039000 0.61354200 0.11308300 1.0
