LiV4O10
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-776037 · Space group: P-1 (#2)
Basic Information
Formula
LiV4O10
MP-ID
mp-776037
Elements
3
Sites
90
Density
3.2657
g/cm³
Volume
1,130.98
ų
Cell a
8.0923
Å
Cell b
10.3276
Å
Cell c
14.6900
Å
α Angle
89.96
°
β Angle
103.14
°
γ Angle
108.41
°
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 |
|---|---|---|---|
| 9.05 | 9.7699 | 65.5 | (0,1,0) |
| 11.87 | 7.4548 | 100.0 | (1,0,0) |
| 12.38 | 7.1486 | 10.1 | (1,-1,0) |
| 17.14 | 5.1728 | 6.1 | (1,1,0) |
| 18.16 | 4.8849 | 15.7 | (0,2,0) |
| 22.61 | 3.9329 | 3.5 | (2,-1,0) |
| 23.87 | 3.7274 | 8.0 | (2,0,0) |
| 24.82 | 3.5874 | 10.0 | (1,2,0) |
| 25.92 | 3.4376 | 36.4 | (1,-1,-4) |
| 25.93 | 3.4358 | 36.5 | (0,1,-4) |
| 26.07 | 3.4184 | 1.2 | (1,-3,0) |
| 27.28 | 3.2695 | 7.1 | (0,1,4) |
| 27.28 | 3.2687 | 7.1 | (1,1,-4) |
| 27.39 | 3.2566 | 3.1 | (0,3,0) |
| 28.26 | 3.1582 | 40.9 | (2,1,0) |
| 30.02 | 2.9767 | 32.0 | (2,-3,0) |
| 30.26 | 2.9540 | 4.7 | (2,0,-4) |
| 30.26 | 2.9532 | 4.7 | (1,0,4) |
| 32.20 | 2.7800 | 1.5 | (0,2,4) |
| 32.21 | 2.7788 | 1.5 | (1,2,-4) |
| 32.24 | 2.7764 | 12.2 | (2,-2,-4) |
| 32.27 | 2.7742 | 12.1 | (1,-2,4) |
| 33.34 | 2.6875 | 1.3 | (1,1,4) |
| 33.34 | 2.6874 | 1.3 | (2,1,-4) |
Energy Properties
Formation Energy/atom
-2.35264
eV/atom
Energy/atom
-8.20092
eV/atom
Energy above Hull
0.0294
eV/atom
Uncorrected Energy
-7.2896
eV/atom
Volume/atom
12.57
ų
c/a Ratio
1.8153
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.9991
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.005300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6788
J/mol·K
Ω Parameter
4.3609
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9268
smaller = more stable mixing
VEC
4.067
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.994
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7312
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.627
Family
O-rich Multi-Component
Matrix Element
O · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-776037
Reference Citation
The crystal structure and related material properties of LiV4O10 were obtained from the Materials Project database (MP-ID: mp-776037, 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_LiV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09234000
_cell_length_b 10.32761354
_cell_length_c 14.68995855
_cell_angle_alpha 89.95777812
_cell_angle_beta 103.14446130
_cell_angle_gamma 108.41220685
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4O10
_chemical_formula_sum 'Li6 V24 O60'
_cell_volume 1130.97681472
_cell_formula_units_Z 6
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 0.88593000 0.67424000 0.48508200 1.0
Li Li1 1 0.88173600 0.67739300 0.23561000 1.0
Li Li2 1 0.88530400 0.67513900 0.98492100 1.0
Li Li3 1 0.11407000 0.32576000 0.51491800 1.0
Li Li4 1 0.11826400 0.32260700 0.76439000 1.0
Li Li5 1 0.11469600 0.32486100 0.01507900 1.0
V V6 1 0.32929600 0.89770600 0.54078000 1.0
V V7 1 0.32479300 0.89576800 0.79064900 1.0
V V8 1 0.32846800 0.89789000 0.04137600 1.0
V V9 1 0.33190000 0.89814000 0.29148200 1.0
V V10 1 0.76523900 0.88935700 0.09506500 1.0
V V11 1 0.76604700 0.88578600 0.59528800 1.0
V V12 1 0.77096300 0.89262000 0.34695500 1.0
V V13 1 0.77150900 0.89059900 0.84660300 1.0
V V14 1 0.42771600 0.59286900 0.05323300 1.0
V V15 1 0.43176700 0.59344500 0.80343400 1.0
V V16 1 0.43056000 0.59330600 0.55432600 1.0
V V17 1 0.42066900 0.58906500 0.30238700 1.0
V V18 1 0.56944000 0.40669400 0.44567400 1.0
V V19 1 0.57228400 0.40713100 0.94676700 1.0
V V20 1 0.57933100 0.41093500 0.69761300 1.0
V V21 1 0.56823300 0.40655500 0.19656600 1.0
V V22 1 0.22849100 0.10940100 0.15339700 1.0
V V23 1 0.23476100 0.11064300 0.90493500 1.0
V V24 1 0.23395300 0.11421400 0.40471200 1.0
V V25 1 0.22903700 0.10738000 0.65304500 1.0
V V26 1 0.66810000 0.10186000 0.70851800 1.0
V V27 1 0.67520700 0.10423200 0.20935100 1.0
V V28 1 0.67070400 0.10229400 0.45922000 1.0
V V29 1 0.67153200 0.10211000 0.95862400 1.0
O O30 1 0.36837900 0.95008200 0.67446900 1.0
O O31 1 0.37553300 0.95322300 0.91826000 1.0
O O32 1 0.36769300 0.94913300 0.17525500 1.0
O O33 1 0.37863400 0.95322900 0.41836300 1.0
O O34 1 0.12906000 0.78155600 0.51266100 1.0
O O35 1 0.12858800 0.78100700 0.01565800 1.0
O O36 1 0.12767100 0.78338000 0.76764800 1.0
O O37 1 0.13053300 0.78566700 0.26894700 1.0
O O38 1 0.73451700 0.92479400 0.71684300 1.0
O O39 1 0.73551800 0.92682200 0.21747300 1.0
O O40 1 0.73431300 0.92688500 0.46658600 1.0
O O41 1 0.73408900 0.92706800 0.96635700 1.0
O O42 1 0.47781900 0.77464100 0.55994200 1.0
O O43 1 0.47105200 0.77668000 0.80866200 1.0
O O44 1 0.47739000 0.77410300 0.05962500 1.0
O O45 1 0.47155000 0.77638000 0.30889300 1.0
O O46 1 0.78714800 0.73266500 0.58916800 1.0
O O47 1 0.78407800 0.73455600 0.85699100 1.0
O O48 1 0.79192300 0.73402400 0.09928800 1.0
O O49 1 0.79226600 0.73584900 0.34907400 1.0
O O50 1 0.21394700 0.52461700 0.77583600 1.0
O O51 1 0.20951900 0.52702000 0.02493100 1.0
O O52 1 0.21199200 0.52707500 0.52875900 1.0
O O53 1 0.20501900 0.53042300 0.27514800 1.0
O O54 1 0.49382700 0.57499500 0.93610700 1.0
O O55 1 0.48901900 0.57344500 0.43507500 1.0
O O56 1 0.49794600 0.57818900 0.68842100 1.0
O O57 1 0.49049800 0.57524000 0.18669800 1.0
O O58 1 0.51098100 0.42655500 0.56492500 1.0
O O59 1 0.50950200 0.42476000 0.81330200 1.0
O O60 1 0.50617300 0.42500500 0.06389300 1.0
O O61 1 0.50205400 0.42181100 0.31157900 1.0
O O62 1 0.79498100 0.46957700 0.72485200 1.0
O O63 1 0.79048100 0.47298000 0.97506900 1.0
O O64 1 0.78800800 0.47292500 0.47124100 1.0
O O65 1 0.78605300 0.47538300 0.22416400 1.0
O O66 1 0.20773400 0.26415100 0.65092600 1.0
O O67 1 0.20807700 0.26597600 0.90071200 1.0
O O68 1 0.21592200 0.26544400 0.14300900 1.0
O O69 1 0.21285200 0.26733500 0.41083200 1.0
O O70 1 0.52845000 0.22362000 0.69110700 1.0
O O71 1 0.52261000 0.22589700 0.94037500 1.0
O O72 1 0.52218100 0.22535900 0.44005800 1.0
O O73 1 0.52894800 0.22332000 0.19133800 1.0
O O74 1 0.26568700 0.07311500 0.53341400 1.0
O O75 1 0.26591100 0.07293200 0.03364300 1.0
O O76 1 0.26448200 0.07317800 0.78252700 1.0
O O77 1 0.26548300 0.07520600 0.28315700 1.0
O O78 1 0.86946700 0.21433300 0.73105300 1.0
O O79 1 0.87232900 0.21662000 0.23235200 1.0
O O80 1 0.87094000 0.21844400 0.48733900 1.0
O O81 1 0.87141200 0.21899300 0.98434200 1.0
O O82 1 0.00124100 0.99710200 0.87573800 1.0
O O83 1 0.99960300 0.99844000 0.62424200 1.0
O O84 1 0.00039700 0.00156000 0.37575800 1.0
O O85 1 0.99875900 0.00289800 0.12426200 1.0
O O86 1 0.62446700 0.04677700 0.08174000 1.0
O O87 1 0.62136600 0.04677100 0.58163700 1.0
O O88 1 0.63230700 0.05086700 0.82474500 1.0
O O89 1 0.63162100 0.04991800 0.32553100 1.0
