LiFePCO7

High-Entropy Materials HEA

MP-ID: mp-779778 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiFePCO7

MP-ID

mp-779778

Elements

Sites

Density

2.5951

g/cm³

Volume

836.05

Å³

Cell a

5.1534

Cell b

8.3936

Cell c

19.4032

α Angle

90.24

β Angle

90.07

γ Angle

95.03

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
10.58	8.3612	86.9	(0,1,0)
17.30	5.1264	21.2	(0,1,-3)
17.37	5.1053	20.8	(0,1,3)
19.48	4.5564	56.6	(1,-1,0)
21.09	4.2132	74.1	(1,1,0)
22.09	4.0242	8.3	(1,0,-3)
22.13	4.0176	7.7	(1,0,3)
23.90	3.7234	1.2	(1,-1,-3)
25.19	3.5360	13.2	(1,1,-3)
25.27	3.5246	14.7	(1,1,3)
26.29	3.3904	36.4	(1,-2,0)
27.58	3.2338	100.0	(0,0,6)
28.70	3.1109	12.0	(1,2,0)
29.57	3.0205	2.6	(0,1,-6)
29.66	3.0118	1.9	(0,1,6)
31.87	2.8081	4.9	(1,2,-3)
31.98	2.7989	5.8	(1,2,3)
32.12	2.7871	7.7	(0,3,0)
33.98	2.6382	2.4	(1,-1,6)
34.01	2.6361	3.0	(1,-1,-6)
34.92	2.5697	3.6	(1,1,-6)
34.96	2.5668	11.9	(2,0,0)
35.01	2.5632	4.3	(0,2,-6)
35.04	2.5610	3.8	(1,1,6)

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Energy Properties

Formation Energy/atom

-2.06562

eV/atom

Energy/atom

-7.48936

eV/atom

Energy above Hull

0.0733

eV/atom

Uncorrected Energy

-6.8471

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

3.7652

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.9967

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028700

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)

aaaeepfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779778

Reference Citation

The crystal structure and related material properties of LiFePCO7 were obtained from the Materials Project database (MP-ID: mp-779778, 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   5.15334700
_cell_length_b   8.39358980
_cell_length_c   19.40322826
_cell_angle_alpha   90.23710019
_cell_angle_beta   90.07466703
_cell_angle_gamma   95.02684372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFePCO7
_chemical_formula_sum   'Li6 Fe6 P6 C6 O42'
_cell_volume   836.05177135
_cell_formula_units_Z   6
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  0.76922100  0.89209500  0.08354900  1.0
  Li  Li1  1  0.76883500  0.89161100  0.41756400  1.0
  Li  Li2  1  0.24491300  0.71893900  0.81863000  1.0
  Li  Li3  1  0.22614600  0.10862000  0.91738400  1.0
  Li  Li4  1  0.23089900  0.10864900  0.25017300  1.0
  Li  Li5  1  0.23228700  0.10861100  0.58524200  1.0
  Fe  Fe6  1  0.80242300  0.66387600  0.91896200  1.0
  Fe  Fe7  1  0.80324400  0.66800300  0.25059900  1.0
  Fe  Fe8  1  0.80565200  0.66849700  0.58410500  1.0
  Fe  Fe9  1  0.19534700  0.33332300  0.08407700  1.0
  Fe  Fe10  1  0.19970800  0.33350300  0.74945300  1.0
  Fe  Fe11  1  0.19648900  0.33246400  0.41655400  1.0
  P  P12  1  0.73260800  0.57599700  0.75054800  1.0
  P  P13  1  0.72661600  0.57713300  0.08408500  1.0
  P  P14  1  0.72792500  0.57731500  0.41689100  1.0
  P  P15  1  0.27218300  0.42353000  0.25015900  1.0
  P  P16  1  0.27591500  0.42504900  0.58202400  1.0
  P  P17  1  0.27548500  0.42059200  0.91677900  1.0
  C  C18  1  0.70776300  0.95759600  0.25026400  1.0
  C  C19  1  0.70862700  0.95639200  0.58445900  1.0
  C  C20  1  0.70533300  0.95407100  0.91294000  1.0
  C  C21  1  0.29193900  0.04290100  0.08286500  1.0
  C  C22  1  0.29187500  0.04266900  0.41651700  1.0
  C  C23  1  0.28556700  0.04379100  0.75243500  1.0
  O  O24  1  0.95003800  0.92698300  0.25046600  1.0
  O  O25  1  0.95035000  0.92482800  0.58342600  1.0
  O  O26  1  0.94779400  0.92488100  0.91666500  1.0
  O  O27  1  0.37889200  0.90734800  0.08259600  1.0
  O  O28  1  0.37726900  0.90699500  0.41677600  1.0
  O  O29  1  0.33451200  0.90097700  0.75869000  1.0
  O  O30  1  0.53928600  0.83122200  0.58470000  1.0
  O  O31  1  0.53922300  0.83164600  0.25058900  1.0
  O  O32  1  0.53852500  0.82609800  0.90896600  1.0
  O  O33  1  0.79478800  0.68783200  0.02123800  1.0
  O  O34  1  0.79573100  0.69134000  0.14563300  1.0
  O  O35  1  0.79494500  0.68967700  0.35492900  1.0
  O  O36  1  0.79491300  0.69054000  0.47891400  1.0
  O  O37  1  0.83321700  0.68135500  0.81269100  1.0
  O  O38  1  0.79346500  0.67827300  0.68652900  1.0
  O  O39  1  0.13942700  0.57866900  0.91217500  1.0
  O  O40  1  0.12527800  0.57523600  0.25035600  1.0
  O  O41  1  0.12919500  0.57664200  0.58144500  1.0
  O  O42  1  0.43243500  0.52189300  0.08388400  1.0
  O  O43  1  0.43397200  0.52045400  0.41668200  1.0
  O  O44  1  0.43156900  0.53265600  0.75885500  1.0
  O  O45  1  0.56617200  0.47971000  0.25002100  1.0
  O  O46  1  0.56980800  0.47994900  0.57978000  1.0
  O  O47  1  0.57099300  0.47400300  0.91775300  1.0
  O  O48  1  0.87250900  0.42506500  0.08436100  1.0
  O  O49  1  0.86833100  0.41904500  0.74865400  1.0
  O  O50  1  0.87468000  0.42518300  0.41654800  1.0
  O  O51  1  0.20447300  0.31035300  0.18798000  1.0
  O  O52  1  0.20534200  0.31055500  0.31202400  1.0
  O  O53  1  0.20432600  0.30911500  0.52111500  1.0
  O  O54  1  0.21780100  0.31721100  0.64572100  1.0
  O  O55  1  0.20869000  0.30797400  0.85478800  1.0
  O  O56  1  0.19627300  0.31444200  0.97936900  1.0
  O  O57  1  0.45900600  0.16955400  0.08264100  1.0
  O  O58  1  0.46635600  0.16129700  0.74914000  1.0
  O  O59  1  0.46005300  0.16861800  0.41654100  1.0
  O  O60  1  0.61829900  0.08968100  0.91497500  1.0
  O  O61  1  0.62240000  0.09356900  0.24975300  1.0
  O  O62  1  0.62501800  0.09259200  0.58385900  1.0
  O  O63  1  0.04940600  0.07254800  0.08331300  1.0
  O  O64  1  0.05297200  0.09129200  0.74901700  1.0
  O  O65  1  0.04974900  0.07328700  0.41619200  1.0

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