Li2V3CuO8
High-Entropy Materials HEAMP-ID: mp-776749 · Space group: Cc (#9)
Basic Information
Formula
Li2V3CuO8
MP-ID
mp-776749
Elements
4
Sites
28
Density
4.0497
g/cm³
Volume
293.79
ų
Cell a
5.8871
Å
Cell b
5.8871
Å
Cell c
9.8210
Å
α Angle
88.85
°
β Angle
88.85
°
γ Angle
120.25
°
Space Group
Cc
Point Group
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 |
|---|---|---|---|
| 18.08 | 4.9065 | 100.0 | (0,0,0,2) |
| 19.39 | 4.5786 | 53.6 | (1,0,-1,1) |
| 19.60 | 4.5287 | 53.7 | (1,-1,0,1) |
| 19.95 | 4.4502 | 59.4 | (1,0,-1,-1) |
| 24.78 | 3.5931 | 17.3 | (1,0,-1,2) |
| 25.17 | 3.5375 | 26.9 | (1,-1,0,2) |
| 25.67 | 3.4701 | 16.4 | (1,0,-1,-2) |
| 30.37 | 2.9429 | 6.4 | (2,-1,-1,0) |
| 30.51 | 2.9301 | 4.0 | (1,1,-2,0) |
| 32.02 | 2.7953 | 32.9 | (1,0,-1,3) |
| 32.51 | 2.7541 | 23.8 | (1,-1,0,3) |
| 33.08 | 2.7080 | 24.5 | (1,0,-1,-3) |
| 35.03 | 2.5613 | 22.7 | (1,1,-2,2) |
| 35.16 | 2.5524 | 4.2 | (2,-2,0,0) |
| 35.24 | 2.5465 | 41.8 | (2,-1,-1,2) |
| 35.32 | 2.5412 | 18.4 | (2,0,-2,0) |
| 35.90 | 2.5016 | 43.3 | (2,-1,-1,-2) |
| 36.20 | 2.4811 | 23.4 | (2,0,-2,1) |
| 36.34 | 2.4723 | 17.6 | (1,1,-2,-2) |
| 36.37 | 2.4702 | 29.2 | (2,-2,0,1) |
| 36.63 | 2.4533 | 10.1 | (0,0,0,4) |
| 36.84 | 2.4395 | 20.3 | (2,0,-2,-1) |
| 39.36 | 2.2893 | 22.4 | (2,0,-2,2) |
| 39.81 | 2.2644 | 23.9 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-2.20790
eV/atom
Energy/atom
-7.54736
eV/atom
Energy above Hull
0.0977
eV/atom
Uncorrected Energy
-6.7905
eV/atom
Volume/atom
10.49
ų
c/a Ratio
1.6682
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0135
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.013660
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
3.7176
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.170%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0073
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.650
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-776749
Reference Citation
The crystal structure and related material properties of Li2V3CuO8 were obtained from the Materials Project database (MP-ID: mp-776749, 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_Li2V3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88713949
_cell_length_b 5.88713949
_cell_length_c 9.82098179
_cell_angle_alpha 88.85350538
_cell_angle_beta 88.85350538
_cell_angle_gamma 120.25046551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3CuO8
_chemical_formula_sum 'Li4 V6 Cu2 O16'
_cell_volume 293.79329335
_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 0.31878700 0.65970300 0.89894000 1.0
Li Li1 1 0.02032400 0.00855900 0.99482600 1.0
Li Li2 1 0.00855900 0.02032400 0.49482600 1.0
Li Li3 1 0.65970300 0.31878700 0.39894000 1.0
V V4 1 0.66771200 0.80079500 0.21546400 1.0
V V5 1 0.14982000 0.33467200 0.21510400 1.0
V V6 1 0.19684400 0.84649400 0.21143700 1.0
V V7 1 0.84649400 0.19684400 0.71143700 1.0
V V8 1 0.80079500 0.66771200 0.71546400 1.0
V V9 1 0.33467200 0.14982000 0.71510400 1.0
Cu Cu10 1 0.33250100 0.67815900 0.49916600 1.0
Cu Cu11 1 0.67815900 0.33250100 0.99916600 1.0
O O12 1 0.68771900 0.87293200 0.60741400 1.0
O O13 1 0.49243300 0.51105900 0.32483800 1.0
O O14 1 0.34498700 0.66667100 0.10150700 1.0
O O15 1 0.00125600 0.98807800 0.31181800 1.0
O O16 1 0.98807800 0.00125600 0.81181800 1.0
O O17 1 0.17260200 0.33577500 0.60709100 1.0
O O18 1 0.46684300 0.94857900 0.33337200 1.0
O O19 1 0.02682400 0.48842400 0.32548900 1.0
O O20 1 0.83988500 0.14186100 0.10745400 1.0
O O21 1 0.14186100 0.83988500 0.60745400 1.0
O O22 1 0.94857900 0.46684300 0.83337200 1.0
O O23 1 0.48842400 0.02682400 0.82548900 1.0
O O24 1 0.66667100 0.34498700 0.60150700 1.0
O O25 1 0.87293200 0.68771900 0.10741400 1.0
O O26 1 0.51105900 0.49243300 0.82483800 1.0
O O27 1 0.33577500 0.17260200 0.10709100 1.0
