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Li2Fe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-757095 · Space group: P-3 (#147)

Basic Information

Formula
Li2Fe(PO4)2
MP-ID
mp-757095
Elements
4
Sites
13
Density
2.7991
g/cm³
Volume
154.05
ų
Cell a
4.9288
Å
Cell b
4.9268
Å
Cell c
7.3263
Å
α Angle
89.96
°
β Angle
90.03
°
γ Angle
120.02
°
Space Group
P-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.08 7.3263 100.0 (0,0,0,1)
24.13 3.6879 52.6 (1,0,-1,-1)
24.13 3.6875 52.7 (0,1,-1,1)
24.14 3.6867 52.8 (1,-1,0,1)
24.30 3.6632 3.0 (0,0,0,2)
32.19 2.7807 5.7 (1,-1,0,-2)
32.20 2.7800 10.4 (0,1,-1,2)
32.20 2.7798 10.5 (1,0,-1,-2)
32.21 2.7795 5.7 (1,0,-1,2)
32.21 2.7787 10.4 (1,-1,0,2)
32.22 2.7784 5.7 (0,1,-1,-2)
36.46 2.4644 11.5 (2,-1,-1,0)
36.47 2.4634 11.5 (1,-2,1,0)
36.48 2.4633 11.5 (1,1,-2,0)
36.80 2.4421 3.8 (0,0,0,3)
38.54 2.3361 4.4 (2,-1,-1,-1)
38.55 2.3355 2.4 (1,-2,1,-1)
38.55 2.3355 2.4 (2,-1,-1,1)
38.56 2.3350 4.4 (1,1,-2,1)
38.56 2.3346 2.4 (1,1,-2,-1)
38.57 2.3344 4.3 (1,-2,1,1)
42.64 2.1203 4.4 (1,-1,0,-3)
42.65 2.1200 1.7 (0,1,-1,3)
42.65 2.1197 1.7 (1,0,-1,-3)
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Energy Properties

Formation Energy/atom
-2.39074
eV/atom
Energy/atom
-7.21401
eV/atom
Energy above Hull
0.0677
eV/atom
Uncorrected Energy
-6.6177
eV/atom
Volume/atom
11.85
ų
c/a Ratio
1.4864

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0012
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.025970
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.154

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0720
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9127
J/mol·K
Ω Parameter
0.2328
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.432%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9425
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.166
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7733
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-757095
Reference Citation

The crystal structure and related material properties of Li2Fe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-757095, 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_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92879811
_cell_length_b   4.92682767
_cell_length_c   7.32633152
_cell_angle_alpha   89.95705750
_cell_angle_beta   90.02709819
_cell_angle_gamma   120.01686305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(PO4)2
_chemical_formula_sum   'Li2 Fe1 P2 O8'
_cell_volume   154.04643531
_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  0.33331800  0.66681500  0.69740100  1.0
  Li  Li1  1  0.66666100  0.33292100  0.30269500  1.0
  Fe  Fe2  1  0.00002300  0.00005800  0.99993000  1.0
  P  P3  1  0.33354200  0.66629100  0.22818200  1.0
  P  P4  1  0.66642800  0.33372700  0.77206300  1.0
  O  O5  1  0.04574300  0.69025700  0.16310700  1.0
  O  O6  1  0.33270200  0.66583300  0.43786600  1.0
  O  O7  1  0.30966900  0.35542200  0.16307500  1.0
  O  O8  1  0.64471900  0.95414400  0.16322400  1.0
  O  O9  1  0.35533700  0.04587300  0.83679100  1.0
  O  O10  1  0.69032000  0.64452700  0.83701500  1.0
  O  O11  1  0.66704000  0.33443000  0.56183900  1.0
  O  O12  1  0.95419900  0.30970200  0.83681200  1.0
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