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Li(Fe3P2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-758594 · Space group: P-6m2 (#187)

Basic Information

Formula
Li(Fe3P2)2
MP-ID
mp-758594
Elements
3
Sites
11
Density
6.1528
g/cm³
Volume
125.74
ų
Cell a
6.7024
Å
Cell b
6.7024
Å
Cell c
3.2321
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
15.26 5.8044 75.3 (1,0,-1,0)
26.60 3.3512 10.6 (2,-1,-1,0)
27.60 3.2321 3.2 (0,0,0,1)
30.81 2.9022 1.7 (2,0,-2,0)
31.69 2.8239 41.5 (1,0,-1,1)
38.70 2.3264 12.0 (2,-1,-1,1)
41.15 2.1939 29.4 (3,-1,-2,0)
41.83 2.1594 39.4 (2,-2,0,1)
41.83 2.1594 78.8 (2,0,-2,1)
46.96 1.9348 16.4 (3,-3,0,0)
46.96 1.9348 32.8 (3,0,-3,0)
50.26 1.8152 100.0 (3,-1,-2,1)
54.79 1.6756 20.5 (4,-2,-2,0)
54.79 1.6756 10.3 (2,2,-4,0)
55.34 1.6601 1.4 (3,-3,0,1)
55.34 1.6601 2.9 (3,0,-3,1)
56.98 1.6161 25.6 (0,0,0,2)
59.36 1.5569 3.5 (1,0,-1,2)
62.43 1.4876 2.9 (4,-2,-2,1)
63.96 1.4557 1.5 (2,-1,-1,2)
64.69 1.4410 2.7 (4,-1,-3,1)
64.69 1.4410 1.3 (3,1,-4,1)
70.75 1.3316 6.9 (5,-2,-3,0)
70.75 1.3316 3.4 (3,2,-5,0)
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Energy Properties

Formation Energy/atom
-0.52122
eV/atom
Energy/atom
-7.28403
eV/atom
Energy above Hull
0.0172
eV/atom
Uncorrected Energy
-7.2840
eV/atom
Volume/atom
11.43
ų
c/a Ratio
0.4822

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.7874
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.038070
μB/ų

Elastic Properties

KVRH
175.385
GPa
GVRH
39.309
GPa
Young's Modulus E
109.729
GPa
Poisson Ratio ν
0.396
Pugh Ratio K/G
4.462
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-36.599
Lame λ
149.179
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.545
Element Family
3d-TM
Solute Fraction
0.455
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.2045
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.745%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3316
smaller = more stable mixing
VEC
6.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.637
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.720
Family
Fe-rich Alloy
Matrix Element
Fe · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-36.5990
Homogeneous Poisson ν
0.3960
Debye Temperature
377.8
K
Sound Velocity
2,859.6
m/s
Homogeneity
0.3960

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-758594
Reference Citation

The crystal structure and related material properties of Li(Fe3P2)2 were obtained from the Materials Project database (MP-ID: mp-758594, 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_Li(Fe3P2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70236667
_cell_length_b   6.70236667
_cell_length_c   3.23213800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Fe3P2)2
_chemical_formula_sum   'Li1 Fe6 P4'
_cell_volume   125.74098700
_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  0.33333300  0.66666700  0.00000000  1.0
  Fe  Fe1  1  0.53291000  0.46709000  0.50000000  1.0
  Fe  Fe2  1  0.53291000  0.06582100  0.50000000  1.0
  Fe  Fe3  1  0.93417900  0.46709000  0.50000000  1.0
  Fe  Fe4  1  0.87277800  0.12722200  0.00000000  1.0
  Fe  Fe5  1  0.87277800  0.74555600  0.00000000  1.0
  Fe  Fe6  1  0.25444400  0.12722200  0.00000000  1.0
  P  P7  1  0.66666700  0.33333300  0.00000000  1.0
  P  P8  1  0.69323100  0.84661600  0.50000000  1.0
  P  P9  1  0.15338400  0.30676900  0.50000000  1.0
  P  P10  1  0.15338400  0.84661600  0.50000000  1.0
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