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Li4V2Fe3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-758749 · Space group: Cm (#8)

Basic Information

Formula
Li4V2Fe3Ni3O16
MP-ID
mp-758749
Elements
5
Sites
28
Density
4.2965
g/cm³
Volume
281.84
ų
Cell a
5.8589
Å
Cell b
5.8589
Å
Cell c
9.4930
Å
α Angle
87.85
°
β Angle
87.85
°
γ Angle
59.97
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.71 4.7420 100.0 (0,0,0,2)
19.49 4.5540 27.1 (1,1,-2,1)
19.67 4.5128 47.3 (1,0,-1,1)
20.03 4.4322 47.9 (1,0,-1,-1)
20.22 4.3927 26.7 (1,1,-2,-1)
25.15 3.5407 5.9 (1,1,-2,2)
25.44 3.5017 13.6 (1,0,-1,2)
26.00 3.4268 15.7 (1,0,-1,-2)
26.28 3.3907 7.1 (1,1,-2,-2)
32.73 2.7364 12.5 (1,1,-2,3)
33.06 2.7092 21.8 (1,0,-1,3)
33.73 2.6570 16.2 (1,0,-1,-3)
34.07 2.6319 6.4 (1,1,-2,-3)
35.40 2.5355 13.6 (2,0,-2,0)
35.41 2.5350 9.1 (2,2,-4,0)
35.43 2.5338 19.6 (2,1,-3,2)
36.05 2.4913 22.3 (1,-1,0,2)
36.28 2.4759 18.4 (2,2,-4,1)
36.48 2.4629 36.2 (2,0,-2,1)
36.68 2.4502 23.4 (2,1,-3,-2)
36.89 2.4364 28.5 (2,0,-2,-1)
37.11 2.4230 10.6 (2,2,-4,-1)
37.95 2.3710 10.8 (0,0,0,4)
39.58 2.2770 11.1 (2,2,-4,2)
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Energy Properties

Formation Energy/atom
-1.78269
eV/atom
Energy/atom
-7.05845
eV/atom
Energy above Hull
0.1007
eV/atom
Uncorrected Energy
-6.0305
eV/atom
Volume/atom
10.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
18.0007
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.063870
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
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
5.0863
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.356%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9795
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.305
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758749
Reference Citation

The crystal structure and related material properties of Li4V2Fe3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-758749, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4V2Fe3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85884663
_cell_length_b   5.85884663
_cell_length_c   9.49299896
_cell_angle_alpha   87.84873206
_cell_angle_beta   87.84873206
_cell_angle_gamma   59.96756428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Fe3Ni3O16
_chemical_formula_sum   'Li4 V2 Fe3 Ni3 O16'
_cell_volume   281.84352336
_cell_formula_units_Z   1
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  0.67076900  0.67076900  0.89804600  1.0
  Li  Li1  1  0.99660000  0.99660000  0.99008800  1.0
  Li  Li2  1  0.00273000  0.00273000  0.49375400  1.0
  Li  Li3  1  0.33366600  0.33366600  0.40424500  1.0
  V  V4  1  0.67496900  0.67496900  0.49260100  1.0
  V  V5  1  0.35007500  0.35007500  0.98969400  1.0
  Fe  Fe6  1  0.83448500  0.34433000  0.21655000  1.0
  Fe  Fe7  1  0.34433000  0.83448500  0.21655000  1.0
  Fe  Fe8  1  0.17012300  0.17012300  0.71891000  1.0
  Ni  Ni9  1  0.82894600  0.82894600  0.21446500  1.0
  Ni  Ni10  1  0.65650700  0.17410600  0.71290400  1.0
  Ni  Ni11  1  0.17410600  0.65650700  0.71290400  1.0
  O  O12  1  0.82176700  0.33877800  0.59528500  1.0
  O  O13  1  0.51565100  0.51565100  0.34047200  1.0
  O  O14  1  0.66722900  0.66722900  0.10450200  1.0
  O  O15  1  0.99859000  0.99859000  0.30349200  1.0
  O  O16  1  0.98878200  0.98878200  0.79976600  1.0
  O  O17  1  0.33877800  0.82176700  0.59528500  1.0
  O  O18  1  0.95708500  0.50935800  0.35674100  1.0
  O  O19  1  0.50935800  0.95708500  0.35674100  1.0
  O  O20  1  0.16995900  0.16995900  0.08781300  1.0
  O  O21  1  0.82019600  0.82019600  0.58481800  1.0
  O  O22  1  0.48553000  0.04234500  0.84047100  1.0
  O  O23  1  0.04234500  0.48553000  0.84047100  1.0
  O  O24  1  0.34081900  0.34081900  0.61038500  1.0
  O  O25  1  0.65037200  0.17567600  0.08881900  1.0
  O  O26  1  0.48211600  0.48211600  0.85318900  1.0
  O  O27  1  0.17567600  0.65037200  0.08881900  1.0
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