Li4VCr3O8
高熵材料 HEAMP-ID: mp-850338 · Space group: R-3m (#166)
Basic Information
Formula
Li4VCr3O8
MP-ID
mp-850338
Elements
4
Sites
32
Density
4.0338
g/cm³
Volume
298.61
ų
Cell a
5.9495
Å
Cell b
10.3224
Å
Cell c
5.9510
Å
α Angle
90.07
°
β Angle
119.97
°
γ Angle
73.24
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.22 | 4.8681 | 100.0 | (0,2,0) |
| 35.35 | 2.5390 | 13.4 | (0,0,2) |
| 35.38 | 2.5374 | 13.5 | (2,2,0) |
| 35.39 | 2.5366 | 13.5 | (2,0,-2) |
| 36.93 | 2.4341 | 3.9 | (0,4,0) |
| 36.98 | 2.4306 | 3.5 | (2,0,0) |
| 36.99 | 2.4301 | 3.5 | (2,2,-2) |
| 37.00 | 2.4293 | 3.5 | (0,2,2) |
| 42.92 | 2.1073 | 28.0 | (0,2,-2) |
| 42.98 | 2.1046 | 27.9 | (2,4,0) |
| 42.99 | 2.1040 | 27.8 | (2,-2,-2) |
| 47.01 | 1.9330 | 4.2 | (2,-2,0) |
| 47.01 | 1.9329 | 4.2 | (2,4,-2) |
| 47.06 | 1.9311 | 4.2 | (0,4,2) |
| 56.72 | 1.6230 | 4.6 | (0,4,-2) |
| 56.73 | 1.6227 | 1.7 | (0,6,0) |
| 56.80 | 1.6209 | 4.6 | (2,6,0) |
| 56.81 | 1.6206 | 4.6 | (2,-4,-2) |
| 62.31 | 1.4901 | 7.3 | (2,6,-2) |
| 62.31 | 1.4901 | 7.3 | (2,-4,0) |
| 62.38 | 1.4886 | 7.3 | (0,6,2) |
| 62.40 | 1.4882 | 7.6 | (2,2,2) |
| 62.42 | 1.4877 | 7.6 | (2,0,-4) |
| 62.44 | 1.4874 | 7.6 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-2.42509
eV/atom
Energy/atom
-7.75400
eV/atom
Energy above Hull
0.0048
eV/atom
Uncorrected Energy
-6.9294
eV/atom
Volume/atom
9.33
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0648
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.000220
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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-850338
Reference Citation
The crystal structure and related material properties of Li4VCr3O8 were obtained from the Materials Project database (MP-ID: mp-850338, 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 5.94944708
_cell_length_b 10.32237480
_cell_length_c 5.95098642
_cell_angle_alpha 90.06725375
_cell_angle_beta 119.97327812
_cell_angle_gamma 73.24128465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li8 V2 Cr6 O16'
_cell_volume 298.60921215
_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 0.49719000 0.24967300 0.24399700 1.0
Li Li1 1 0.49709200 0.74976200 0.74399300 1.0
Li Li2 1 0.99923300 0.24998000 0.24848900 1.0
Li Li3 1 0.99940600 0.74979400 0.74855700 1.0
Li Li4 1 0.49912700 0.24992700 0.74574000 1.0
Li Li5 1 0.49924500 0.74973900 0.24575500 1.0
Li Li6 1 0.99666400 0.24994000 0.74570400 1.0
Li Li7 1 0.99679600 0.74972700 0.24579100 1.0
V V8 1 0.99905900 0.49985200 0.49799500 1.0
V V9 1 0.99907300 0.99985300 0.99800100 1.0
Cr Cr10 1 0.49895900 0.99983400 0.99776500 1.0
Cr Cr11 1 0.49906700 0.99978200 0.49785400 1.0
Cr Cr12 1 0.99899600 0.99978800 0.49784900 1.0
Cr Cr13 1 0.49897700 0.49983600 0.49779100 1.0
Cr Cr14 1 0.49908200 0.49977700 0.99786200 1.0
Cr Cr15 1 0.99898900 0.49978100 0.99785300 1.0
O O16 1 0.74009500 0.38796000 0.86799300 1.0
O O17 1 0.73998400 0.88808800 0.36795400 1.0
O O18 1 0.25800600 0.11152300 0.62761600 1.0
O O19 1 0.25788300 0.61166400 0.12757700 1.0
O O20 1 0.25951300 0.11382300 0.12844400 1.0
O O21 1 0.25956100 0.61300100 0.62844300 1.0
O O22 1 0.24190900 0.38677600 0.36751600 1.0
O O23 1 0.24289600 0.88586300 0.86740400 1.0
O O24 1 0.75518900 0.11375300 0.62419600 1.0
O O25 1 0.75600900 0.61293400 0.12501200 1.0
O O26 1 0.24207000 0.38669700 0.87077900 1.0
O O27 1 0.24289900 0.88586200 0.37158800 1.0
O O28 1 0.75514300 0.11376100 0.12840500 1.0
O O29 1 0.75612500 0.61284600 0.62829100 1.0
O O30 1 0.73858800 0.38662200 0.36736800 1.0
O O31 1 0.73864700 0.88579700 0.86737200 1.0
