LiFeP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077386 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LiFeP

MP-ID

mp-1077386

Elements

Sites

Density

3.9660

g/cm³

Volume

78.51

Å³

Cell a

5.9662

Cell b

5.9662

Cell c

3.7536

α Angle

90.00

β Angle

90.00

γ Angle

144.01

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.62	5.6744	100.0	(1,-1,0)
25.41	3.5058	3.1	(1,0,0)
28.51	3.1307	7.9	(1,-1,1)
31.53	2.8372	3.7	(2,-2,0)
33.96	2.6401	4.9	(2,-1,0)
35.02	2.5621	13.2	(1,0,1)
39.83	2.2634	1.9	(2,-2,1)
41.83	2.1594	43.2	(2,-1,1)
48.11	1.8915	2.3	(3,-3,0)
48.51	1.8768	10.4	(0,0,2)
49.45	1.8431	9.8	(1,1,0)
51.27	1.7819	7.9	(1,-1,2)
52.18	1.7529	7.5	(2,0,0)
53.31	1.7183	25.4	(3,-2,1)
58.08	1.5883	1.7	(2,0,1)
59.01	1.5653	1.1	(2,-2,2)
59.84	1.5456	1.0	(3,-1,0)
60.53	1.5297	1.6	(2,-1,2)
62.59	1.4841	1.5	(4,-3,0)
65.84	1.4186	2.3	(4,-4,0)
67.92	1.3801	5.5	(4,-3,1)
70.71	1.3323	1.3	(3,-3,2)
71.47	1.3200	1.2	(4,-2,0)
71.78	1.3150	6.0	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.56099

eV/atom

Energy/atom

-5.82580

eV/atom

Energy above Hull

0.0910

eV/atom

Uncorrected Energy

-5.8258

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

0.6292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.1336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.382%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5073

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.863

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.329

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (1)

aaadayfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077386

Reference Citation

The crystal structure and related material properties of LiFeP were obtained from the Materials Project database (MP-ID: mp-1077386, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96623253
_cell_length_b   5.96623253
_cell_length_c   3.75363900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.01210161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeP
_chemical_formula_sum   'Li2 Fe2 P2'
_cell_volume   78.51366638
_cell_formula_units_Z   2
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  0.08122700  0.91877300  0.75000000  1.0
  Li  Li1  1  0.91877300  0.08122700  0.25000000  1.0
  Fe  Fe2  1  0.75124800  0.24875200  0.75000000  1.0
  Fe  Fe3  1  0.24875200  0.75124800  0.25000000  1.0
  P  P4  1  0.35514900  0.64485100  0.75000000  1.0
  P  P5  1  0.64485100  0.35514900  0.25000000  1.0

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