LiFePCO7

High-Entropy Materials HEA

MP-ID: mp-779101 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiFePCO7

MP-ID

mp-779101

Elements

Sites

Density

2.5701

g/cm³

Volume

281.39

Å³

Cell a

6.4301

Cell b

5.2030

Cell c

8.4552

α Angle

84.13

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
10.52	8.4109	84.3	(0,0,1)
17.36	5.1083	40.4	(1,0,1)
19.19	4.6240	60.2	(0,1,1)
21.05	4.2196	83.3	(0,1,-1)
21.13	4.2055	1.1	(0,0,2)
22.05	4.0319	14.6	(1,1,0)
23.70	3.7541	2.5	(1,1,1)
25.24	3.5279	24.0	(1,1,-1)
25.31	3.5196	1.4	(1,0,2)
25.90	3.4405	36.2	(0,1,2)
27.75	3.2151	100.0	(2,0,0)
28.69	3.1119	12.7	(0,1,-2)
29.75	3.0031	4.5	(2,0,1)
31.92	2.8037	7.7	(0,0,3)
31.95	2.8011	9.6	(1,1,-2)
33.96	2.6397	5.3	(2,1,1)
34.66	2.5878	10.5	(0,2,0)
34.80	2.5781	9.3	(0,1,3)
35.09	2.5573	8.6	(2,1,-1)
35.13	2.5542	9.3	(2,0,2)
35.23	2.5477	18.2	(0,2,1)
38.03	2.3660	3.3	(0,1,-3)
38.32	2.3491	5.1	(2,1,2)
40.34	2.2360	3.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.06815

eV/atom

Energy/atom

-7.49188

eV/atom

Energy above Hull

0.0707

eV/atom

Uncorrected Energy

-6.8496

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.3149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6408

J/mol·K

Ω Parameter

0.6077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8253

smaller = more stable mixing

VEC

4.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.791

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7205

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkxd aaaecnsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779101

Reference Citation

The crystal structure and related material properties of LiFePCO7 were obtained from the Materials Project database (MP-ID: mp-779101, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43013300
_cell_length_b   5.20294800
_cell_length_c   8.45524431
_cell_angle_alpha   84.13223565
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePCO7
_chemical_formula_sum   'Li2 Fe2 P2 C2 O14'
_cell_volume   281.39354526
_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  0.25000000  0.77175700  0.11150700  1.0
  Li  Li1  1  0.75000000  0.22824300  0.88849300  1.0
  Fe  Fe2  1  0.75000000  0.80058900  0.33409000  1.0
  Fe  Fe3  1  0.25000000  0.19941100  0.66591000  1.0
  P  P4  1  0.25000000  0.73489400  0.42363900  1.0
  P  P5  1  0.75000000  0.26510600  0.57636100  1.0
  C  C6  1  0.75000000  0.70245700  0.04409600  1.0
  C  C7  1  0.25000000  0.29754300  0.95590400  1.0
  O  O8  1  0.75000000  0.94349600  0.06895900  1.0
  O  O9  1  0.25000000  0.38529100  0.08951600  1.0
  O  O10  1  0.75000000  0.53934600  0.17233100  1.0
  O  O11  1  0.06255000  0.80052900  0.31054700  1.0
  O  O12  1  0.43745000  0.80052900  0.31054700  1.0
  O  O13  1  0.75000000  0.11735100  0.42805800  1.0
  O  O14  1  0.25000000  0.44336200  0.48117300  1.0
  O  O15  1  0.75000000  0.55663800  0.51882700  1.0
  O  O16  1  0.25000000  0.88264900  0.57194200  1.0
  O  O17  1  0.56255000  0.19947100  0.68945300  1.0
  O  O18  1  0.93745000  0.19947100  0.68945300  1.0
  O  O19  1  0.25000000  0.46065400  0.82766900  1.0
  O  O20  1  0.75000000  0.61470900  0.91048400  1.0
  O  O21  1  0.25000000  0.05650400  0.93104100  1.0

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