LiFePCO7

High-Entropy Materials HEA

MP-ID: mp-779262 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiFePCO7

MP-ID

mp-779262

Elements

Sites

Density

2.6046

g/cm³

Volume

555.35

Å³

Cell a

8.4120

Cell b

5.1429

Cell c

12.8841

α Angle

90.07

β Angle

89.66

γ Angle

85.11

Space Group

Point Group

Crystal System

Triclinic

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
10.56	8.3812	93.7	(1,0,0)
17.31	5.1226	22.0	(1,0,2)
17.41	5.0926	21.1	(1,0,-2)
19.52	4.5479	56.0	(1,1,0)
21.08	4.2147	74.0	(1,-1,0)
22.15	4.0135	9.2	(0,1,-2)
22.19	4.0070	8.2	(0,1,2)
23.97	3.7121	1.4	(1,1,-2)
25.20	3.5341	13.1	(1,-1,2)
25.30	3.5198	15.4	(1,-1,-2)
26.30	3.3887	37.9	(2,1,0)
27.70	3.2210	100.0	(0,0,4)
28.65	3.1163	12.7	(2,-1,0)
29.65	3.0127	2.9	(1,0,4)
29.78	3.0005	1.8	(1,0,-4)
31.83	2.8114	4.8	(2,-1,2)
31.97	2.7992	6.3	(2,-1,-2)
32.04	2.7937	8.3	(3,0,0)
34.08	2.6308	2.3	(1,1,4)
34.14	2.6263	3.2	(1,1,-4)
34.99	2.5647	3.4	(1,-1,4)
35.02	2.5621	12.6	(0,2,0)
35.03	2.5613	4.5	(2,0,4)
35.14	2.5538	3.8	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-2.06632

eV/atom

Energy/atom

-7.49006

eV/atom

Energy above Hull

0.0726

eV/atom

Uncorrected Energy

-6.8478

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.5316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0039

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028820

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 (1)

aaaedebm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779262

Reference Citation

The crystal structure and related material properties of LiFePCO7 were obtained from the Materials Project database (MP-ID: mp-779262, 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_LiFePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41198163
_cell_length_b   5.14290039
_cell_length_c   12.88410350
_cell_angle_alpha   90.06582813
_cell_angle_beta   89.65884916
_cell_angle_gamma   85.10686061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePCO7
_chemical_formula_sum   'Li4 Fe4 P4 C4 O28'
_cell_volume   555.34985644
_cell_formula_units_Z   4
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  0.10845100  0.77008900  0.12628200  1.0
  Li  Li1  1  0.28192100  0.24465600  0.72706200  1.0
  Li  Li2  1  0.89021900  0.23044900  0.37806600  1.0
  Li  Li3  1  0.89061100  0.22492000  0.87615300  1.0
  Fe  Fe4  1  0.33172100  0.80511200  0.37629900  1.0
  Fe  Fe5  1  0.33679600  0.80183700  0.87886400  1.0
  Fe  Fe6  1  0.66575700  0.19616800  0.12568600  1.0
  Fe  Fe7  1  0.66553900  0.20031600  0.62466300  1.0
  P  P8  1  0.42225500  0.72627600  0.12631600  1.0
  P  P9  1  0.42342600  0.73267300  0.62622600  1.0
  P  P10  1  0.57512900  0.27693500  0.37337100  1.0
  P  P11  1  0.57931300  0.27612600  0.87502200  1.0
  C  C12  1  0.04568400  0.70368100  0.86937000  1.0
  C  C13  1  0.04278700  0.70701500  0.37722400  1.0
  C  C14  1  0.95747100  0.29286300  0.12398800  1.0
  C  C15  1  0.95702000  0.28622600  0.62862300  1.0
  O  O16  1  0.07370600  0.94940100  0.37572200  1.0
  O  O17  1  0.07459200  0.94786900  0.87504600  1.0
  O  O18  1  0.09304800  0.37851300  0.12384200  1.0
  O  O19  1  0.09975300  0.33401900  0.63820700  1.0
  O  O20  1  0.17436300  0.53798900  0.86396500  1.0
  O  O21  1  0.16783600  0.53849000  0.37764600  1.0
  O  O22  1  0.32143800  0.79320000  0.52977300  1.0
  O  O23  1  0.31195800  0.79558000  0.03168000  1.0
  O  O24  1  0.30745900  0.79522300  0.21867900  1.0
  O  O25  1  0.31878100  0.83380700  0.72004400  1.0
  O  O26  1  0.42341000  0.13025900  0.37252100  1.0
  O  O27  1  0.42169800  0.14000700  0.86837500  1.0
  O  O28  1  0.47709500  0.43147700  0.12555700  1.0
  O  O29  1  0.46586500  0.43113300  0.63896700  1.0
  O  O30  1  0.52047900  0.57153400  0.36954300  1.0
  O  O31  1  0.52674500  0.57224200  0.87673000  1.0
  O  O32  1  0.57448500  0.87190600  0.12665300  1.0
  O  O33  1  0.58083300  0.86700200  0.62308600  1.0
  O  O34  1  0.69112200  0.20451400  0.28151200  1.0
  O  O35  1  0.68241100  0.21866400  0.46932200  1.0
  O  O36  1  0.69178400  0.20860200  0.78169300  1.0
  O  O37  1  0.68543800  0.19610100  0.96916800  1.0
  O  O38  1  0.83108800  0.45948300  0.12350300  1.0
  O  O39  1  0.83985600  0.46717500  0.62383500  1.0
  O  O40  1  0.90661100  0.62407900  0.37594800  1.0
  O  O41  1  0.91086300  0.61794400  0.87209700  1.0
  O  O42  1  0.92815800  0.04969500  0.12442800  1.0
  O  O43  1  0.90921100  0.05323200  0.62325000  1.0

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