Li3Fe2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-768653 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe2P2(CO7)2

MP-ID

mp-768653

Elements

Sites

Density

2.6452

g/cm³

Volume

555.53

Å³

Cell a

8.2625

Cell b

8.2795

Cell c

9.4436

α Angle

106.58

β Angle

107.27

γ Angle

103.21

Space Group

P-1

Point Group

-1

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
10.61	8.3415	82.0	(0,0,1)
12.52	7.0682	1.5	(1,0,-1)
13.66	6.4823	1.3	(1,-1,0)
17.25	5.1408	19.3	(1,-1,-1)
17.40	5.0964	18.6	(1,-1,1)
19.56	4.5373	55.0	(1,1,0)
21.12	4.2064	71.5	(1,1,-2)
22.11	4.0196	7.0	(0,2,-1)
22.14	4.0144	8.6	(2,0,-1)
24.01	3.7067	1.6	(2,0,0)
25.20	3.5341	11.0	(2,0,-2)
25.28	3.5231	15.8	(0,2,-2)
26.40	3.3764	34.7	(1,1,1)
27.52	3.2411	100.0	(2,-2,0)
28.74	3.1068	11.4	(1,1,-3)
29.48	3.0303	3.1	(2,-2,-1)
29.66	3.0120	1.1	(2,-2,1)
31.87	2.8080	4.3	(2,0,-3)
32.02	2.7953	7.5	(0,2,-3)
32.19	2.7805	8.5	(0,0,3)
33.89	2.6450	2.4	(1,-3,0)
34.09	2.6299	4.1	(3,-1,0)
34.89	2.5716	3.1	(3,-1,-2)
34.91	2.5704	4.5	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-2.17906

eV/atom

Energy/atom

-7.44999

eV/atom

Energy above Hull

0.0456

eV/atom

Uncorrected Energy

-6.8356

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.1430

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2050

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0183

J/mol·K

Ω Parameter

0.4963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8949

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7487

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeddul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768653

Reference Citation

The crystal structure and related material properties of Li3Fe2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-768653, 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_Li3Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26249100
_cell_length_b   8.27949382
_cell_length_c   9.44364481
_cell_angle_alpha   106.58364930
_cell_angle_beta   107.26796488
_cell_angle_gamma   103.21419071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2P2(CO7)2
_chemical_formula_sum   'Li6 Fe4 P4 C4 O28'
_cell_volume   555.52625721
_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  0.93113600  0.19233200  0.89436000  1.0
  Li  Li1  1  0.43962300  0.69348500  0.89623000  1.0
  Li  Li2  1  0.71698000  0.75323400  0.71881900  1.0
  Li  Li3  1  0.28302000  0.24676600  0.28118100  1.0
  Li  Li4  1  0.06886400  0.80766800  0.10564000  1.0
  Li  Li5  1  0.56037700  0.30651500  0.10377000  1.0
  Fe  Fe6  1  0.06560300  0.80813800  0.66617200  1.0
  Fe  Fe7  1  0.55701100  0.30542700  0.67100000  1.0
  Fe  Fe8  1  0.93439700  0.19186200  0.33382800  1.0
  Fe  Fe9  1  0.44298900  0.69457300  0.32900000  1.0
  P  P10  1  0.30724100  0.54755700  0.57606300  1.0
  P  P11  1  0.79975000  0.05032300  0.57952600  1.0
  P  P12  1  0.69275900  0.45244300  0.42393700  1.0
  P  P13  1  0.20025000  0.94967700  0.42047400  1.0
  C  C14  1  0.75276200  0.50522100  0.95913800  1.0
  C  C15  1  0.24349300  0.00628000  0.96022200  1.0
  C  C16  1  0.75650700  0.99372000  0.03977800  1.0
  C  C17  1  0.24723800  0.49477900  0.04086200  1.0
  O  O18  1  0.10766800  0.86368800  0.92570200  1.0
  O  O19  1  0.62043100  0.36366700  0.92960500  1.0
  O  O20  1  0.66130700  0.87517800  0.90008400  1.0
  O  O21  1  0.76821300  0.52995900  0.83152100  1.0
  O  O22  1  0.13533300  0.38450300  0.90474000  1.0
  O  O23  1  0.27774900  0.02116300  0.83729400  1.0
  O  O24  1  0.90032700  0.96771100  0.69244500  1.0
  O  O25  1  0.73141100  0.17192000  0.68903200  1.0
  O  O26  1  0.22379100  0.65838500  0.67630400  1.0
  O  O27  1  0.41989200  0.48177300  0.69690100  1.0
  O  O28  1  0.83169500  0.60852900  0.57990300  1.0
  O  O29  1  0.92886000  0.16404400  0.52737000  1.0
  O  O30  1  0.44226600  0.66991500  0.53158700  1.0
  O  O31  1  0.35218400  0.09478000  0.57453600  1.0
  O  O32  1  0.64781600  0.90522000  0.42546400  1.0
  O  O33  1  0.55773400  0.33008500  0.46841300  1.0
  O  O34  1  0.07114000  0.83595600  0.47263000  1.0
  O  O35  1  0.16830500  0.39147100  0.42009700  1.0
  O  O36  1  0.58010800  0.51822700  0.30309900  1.0
  O  O37  1  0.77620900  0.34161500  0.32369600  1.0
  O  O38  1  0.26858900  0.82808000  0.31096800  1.0
  O  O39  1  0.09967300  0.03228900  0.30755500  1.0
  O  O40  1  0.72225100  0.97883700  0.16270600  1.0
  O  O41  1  0.86466700  0.61549700  0.09526000  1.0
  O  O42  1  0.23178700  0.47004100  0.16847900  1.0
  O  O43  1  0.33869300  0.12482200  0.09991600  1.0
  O  O44  1  0.37956900  0.63633300  0.07039500  1.0
  O  O45  1  0.89233200  0.13631200  0.07429800  1.0

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