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Li3VFeP2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-759083 · Space group: P1 (#1)

Basic Information

Formula
Li3VFeP2(HO5)2
MP-ID
mp-759083
Elements
6
Sites
19
Density
2.9854
g/cm³
Volume
195.55
ų
Cell a
5.3544
Å
Cell b
5.4447
Å
Cell c
7.5330
Å
α Angle
106.16
°
β Angle
108.68
°
γ Angle
95.63
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
13.14 6.7402 11.7 (0,0,1)
17.33 5.1177 31.6 (0,1,0)
17.87 4.9637 43.4 (1,0,0)
17.93 4.9471 37.5 (1,0,-1)
17.99 4.9298 11.4 (0,1,-1)
22.24 3.9980 26.8 (1,-1,0)
24.57 3.6226 7.6 (1,1,-1)
25.07 3.5525 23.3 (0,1,1)
25.49 3.4947 29.1 (1,-1,-1)
25.87 3.4434 18.6 (1,0,1)
26.00 3.4268 75.6 (1,0,-2)
26.33 3.3852 25.6 (1,-1,1)
26.46 3.3684 100.0 (0,1,-2)
27.49 3.2449 93.9 (1,1,0)
33.11 2.7052 6.9 (0,2,-1)
33.64 2.6642 16.1 (2,0,-1)
34.17 2.6241 21.4 (1,-1,-2)
35.07 2.5589 3.5 (0,2,0)
35.45 2.5319 15.3 (1,-1,2)
35.66 2.5176 6.1 (1,1,1)
36.03 2.4930 36.9 (1,-2,0)
36.32 2.4735 10.8 (2,0,-2)
36.42 2.4669 6.1 (0,1,2)
36.85 2.4389 7.6 (2,-1,0)
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Energy Properties

Formation Energy/atom
-2.26412
eV/atom
Energy/atom
-7.02104
eV/atom
Energy above Hull
0.1389
eV/atom
Uncorrected Energy
-6.4513
eV/atom
Volume/atom
10.29
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
7.0005
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.035800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.526
Element Family
Metalloid-Nonmetal
Solute Fraction
0.474
Interstitial Fraction
0.105

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4132
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.7490
J/mol·K
Ω Parameter
0.4891
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.321%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9492
smaller = more stable mixing
VEC
3.579
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.302
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7887
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759083
Reference Citation

The crystal structure and related material properties of Li3VFeP2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-759083, 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_Li3VFeP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35437203
_cell_length_b   5.44471719
_cell_length_c   7.53299142
_cell_angle_alpha   106.15537654
_cell_angle_beta   108.67960119
_cell_angle_gamma   95.63454149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3VFeP2(HO5)2
_chemical_formula_sum   'Li3 V1 Fe1 P2 H2 O10'
_cell_volume   195.54695151
_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  0.76479900  0.40505200  0.83280900  1.0
  Li  Li1  1  0.20650200  0.56833900  0.19236100  1.0
  Li  Li2  1  0.53636200  0.86550600  0.15034300  1.0
  V  V3  1  0.00933300  0.00234800  0.50691300  1.0
  Fe  Fe4  1  0.99636100  0.99797000  0.99320100  1.0
  P  P5  1  0.67367700  0.37323100  0.22722700  1.0
  P  P6  1  0.32216100  0.62508900  0.76487900  1.0
  H  H7  1  0.33233500  0.08031600  0.35500600  1.0
  H  H8  1  0.65622000  0.94409900  0.65212600  1.0
  O  O9  1  0.83868700  0.05354300  0.71262600  1.0
  O  O10  1  0.74510100  0.20614400  0.36817500  1.0
  O  O11  1  0.31152300  0.33597300  0.65611400  1.0
  O  O12  1  0.37547400  0.26096100  0.09328600  1.0
  O  O13  1  0.86217000  0.34924900  0.10682000  1.0
  O  O14  1  0.14096200  0.65169200  0.89322100  1.0
  O  O15  1  0.61934000  0.73764200  0.91381800  1.0
  O  O16  1  0.69006600  0.66815800  0.33381500  1.0
  O  O17  1  0.25553300  0.78229000  0.61930400  1.0
  O  O18  1  0.16785200  0.94363800  0.28494600  1.0
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