Navigation

HEAS Data Platform · Materials Science Database

LiVCrP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-861525 · Space group: P1 (#1)

Basic Information

Formula
LiVCrP2(O4F)2
MP-ID
mp-861525
Elements
6
Sites
15
Density
3.1727
g/cm³
Volume
176.81
ų
Cell a
5.1615
Å
Cell b
5.3413
Å
Cell c
7.3268
Å
α Angle
109.59
°
β Angle
106.05
°
γ Angle
97.97
°
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
13.67 6.4758 3.1 (0,0,1)
18.00 4.9283 52.5 (0,1,-1)
18.24 4.8649 84.7 (0,1,0)
18.50 4.7957 76.1 (1,0,0)
18.83 4.7122 23.4 (1,0,-1)
22.46 3.9582 51.7 (1,-1,0)
25.86 3.4449 3.5 (1,1,-1)
25.98 3.4292 49.4 (1,-1,1)
26.41 3.3752 15.3 (0,1,-2)
26.69 3.3405 45.1 (1,0,1)
26.79 3.3276 52.6 (1,-1,-1)
26.90 3.3145 29.5 (0,1,1)
27.39 3.2568 2.0 (1,0,-2)
29.30 3.0480 1.5 (1,1,0)
29.43 3.0347 100.0 (1,1,-2)
33.90 2.6444 24.3 (0,2,-1)
35.12 2.5550 30.1 (2,0,-1)
35.21 2.5487 26.6 (1,-1,2)
36.44 2.4657 16.0 (1,-1,-2)
36.46 2.4642 62.7 (0,2,-2)
36.49 2.4621 1.1 (1,-2,1)
36.92 2.4349 32.7 (1,-2,0)
36.95 2.4325 30.3 (0,2,0)
37.33 2.4087 12.6 (2,-1,0)
Get direct link

Energy Properties

Formation Energy/atom
0.83881
eV/atom
Energy/atom
-4.15384
eV/atom
Energy above Hull
3.5723
eV/atom
Uncorrected Energy
-3.7598
eV/atom
Volume/atom
11.79
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
3.6882
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.020860
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.133

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4142
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.7575
J/mol·K
Ω Parameter
0.9790
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.829%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9123
smaller = more stable mixing
VEC
4.267
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.801
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7893
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861525
Reference Citation

The crystal structure and related material properties of LiVCrP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-861525, 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_LiVCrP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16152100
_cell_length_b   5.34133217
_cell_length_c   7.32677816
_cell_angle_alpha   109.59474294
_cell_angle_beta   106.04766362
_cell_angle_gamma   97.96970579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVCrP2(O4F)2
_chemical_formula_sum   'Li1 V1 Cr1 P2 O8 F2'
_cell_volume   176.80973289
_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  0.56060300  0.20328500  0.18262000  1.0
  V  V1  1  0.01090300  0.00960100  0.99374600  1.0
  Cr  Cr2  1  0.49867100  0.49599500  0.50243700  1.0
  P  P3  1  0.92167500  0.60389600  0.75677400  1.0
  P  P4  1  0.07560600  0.40154900  0.24250100  1.0
  O  O5  1  0.44679900  0.31065900  0.91025300  1.0
  O  O6  1  0.15209700  0.62223700  0.59967300  1.0
  O  O7  1  0.03176200  0.99633900  0.66293000  1.0
  O  O8  1  0.99355400  0.54589500  0.12331400  1.0
  O  O9  1  0.94755900  0.41183800  0.90053200  1.0
  O  O10  1  0.97873300  0.00676800  0.33641400  1.0
  O  O11  1  0.86742700  0.39771400  0.39358500  1.0
  O  O12  1  0.55284900  0.68106200  0.08590800  1.0
  F  F13  1  0.62055500  0.80338100  0.26121600  1.0
  F  F14  1  0.38138900  0.20536200  0.73704000  1.0
Get direct link