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La(FeP)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-6956 · Space group: I4/mmm (#139)

Basic Information

Formula
La(FeP)2
MP-ID
mp-6956
Elements
3
Sites
5
Density
6.5720
g/cm³
Volume
78.97
ų
Cell a
3.7858
Å
Cell b
3.7858
Å
Cell c
6.1259
Å
α Angle
108.00
°
β Angle
108.00
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
24.87 3.5804 69.7 (1,0,0)
32.50 2.7550 38.2 (0,0,2)
33.47 2.6769 10.3 (1,1,-1)
34.01 2.6363 90.3 (1,0,1)
34.01 2.6363 30.1 (0,1,1)
37.35 2.4078 100.0 (1,1,-2)
37.35 2.4078 33.3 (1,-1,-1)
47.75 1.9047 21.1 (1,0,2)
48.07 1.8929 56.9 (2,0,-1)
49.64 1.8367 1.4 (0,0,3)
54.86 1.6734 8.5 (2,1,-1)
54.86 1.6734 8.5 (1,2,-2)
59.23 1.5601 6.5 (2,0,1)
59.23 1.5601 19.6 (2,0,-3)
60.18 1.5376 27.8 (2,1,0)
60.18 1.5376 16.7 (2,-1,-2)
61.20 1.5145 12.6 (1,-1,3)
61.20 1.5145 37.9 (1,1,-4)
64.06 1.4536 2.6 (1,0,3)
68.06 1.3775 6.9 (0,0,4)
70.08 1.3426 8.3 (2,-1,2)
70.08 1.3426 5.0 (1,2,1)
70.34 1.3385 8.7 (2,2,-2)
70.34 1.3385 8.7 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.98600
eV/atom
Energy/atom
-7.52740
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.1824
eV/atom
Volume/atom
15.79
ų
c/a Ratio
1.6181

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.1792
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.703%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3980
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.334
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6956
Reference Citation

The crystal structure and related material properties of La(FeP)2 were obtained from the Materials Project database (MP-ID: mp-6956, 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_La(FeP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78576540
_cell_length_b   3.78576494
_cell_length_c   6.12586990
_cell_angle_alpha   107.99887082
_cell_angle_beta   107.99886393
_cell_angle_gamma   89.99999691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(FeP)2
_chemical_formula_sum   'La1 Fe2 P2'
_cell_volume   78.96964286
_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
  La  La0  1  0.00000000  -0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe2  1  0.75000000  0.25000000  0.50000000  1.0
  P  P3  1  0.65225744  0.65225744  0.30451488  1.0
  P  P4  1  0.34774256  0.34774256  0.69548512  1.0
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