Li3Fe2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-768623 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe2P2(CO7)2

MP-ID

mp-768623

Elements

Sites

Density

2.6387

g/cm³

Volume

556.89

Å³

Cell a

5.1419

Cell b

8.3848

Cell c

12.9696

α Angle

90.90

β Angle

89.94

γ Angle

95.09

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
10.59	8.3507	82.6	(0,1,0)
13.66	6.4840	1.2	(0,0,2)
17.18	5.1608	19.6	(0,1,-2)
17.45	5.0829	18.4	(0,1,2)
19.51	4.5495	54.9	(1,-1,0)
21.14	4.2029	73.3	(1,1,0)
22.11	4.0196	8.7	(1,0,-2)
22.12	4.0185	6.8	(1,0,2)
23.99	3.7098	1.7	(1,-1,-2)
25.16	3.5399	11.1	(1,1,-2)
25.35	3.5138	15.8	(1,1,2)
26.32	3.3867	35.0	(1,-2,0)
27.51	3.2420	100.0	(0,0,4)
28.76	3.1041	11.2	(1,2,0)
29.40	3.0384	3.3	(0,1,-4)
29.72	3.0063	1.0	(0,1,4)
31.81	2.8128	4.3	(1,2,-2)
32.12	2.7870	7.6	(1,2,2)
32.16	2.7836	8.6	(0,3,0)
33.82	2.6506	2.2	(1,-1,4)
34.09	2.6299	4.2	(1,-1,-4)
34.77	2.5804	4.7	(0,2,-4)
34.81	2.5772	3.5	(1,1,-4)
35.04	2.5608	12.4	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.17948

eV/atom

Energy/atom

-7.45040

eV/atom

Energy above Hull

0.0452

eV/atom

Uncorrected Energy

-6.8361

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

2.5223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032320

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)

aaaecsgv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768623

Reference Citation

The crystal structure and related material properties of Li3Fe2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-768623, 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   5.14189600
_cell_length_b   8.38482180
_cell_length_c   12.96955038
_cell_angle_alpha   90.90135425
_cell_angle_beta   89.93650858
_cell_angle_gamma   95.09067785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2P2(CO7)2
_chemical_formula_sum   'Li6 Fe4 P4 C4 O28'
_cell_volume   556.89309111
_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  0.22428600  0.10869700  0.37645700  1.0
  Li  Li1  1  0.24241900  0.10089800  0.88179000  1.0
  Li  Li2  1  0.75281000  0.28581500  0.77069800  1.0
  Li  Li3  1  0.24719000  0.71418500  0.22930200  1.0
  Li  Li4  1  0.77571400  0.89130300  0.62354300  1.0
  Li  Li5  1  0.75758100  0.89910200  0.11821000  1.0
  Fe  Fe6  1  0.19738900  0.33444300  0.62069000  1.0
  Fe  Fe7  1  0.19999100  0.32798300  0.12418100  1.0
  Fe  Fe8  1  0.80261100  0.66555700  0.37931000  1.0
  Fe  Fe9  1  0.80000900  0.67201700  0.87581900  1.0
  P  P10  1  0.27570700  0.42134600  0.37118700  1.0
  P  P11  1  0.27049100  0.42263800  0.87395200  1.0
  P  P12  1  0.72429300  0.57865400  0.62881300  1.0
  P  P13  1  0.72950900  0.57736200  0.12604800  1.0
  C  C14  1  0.29216900  0.03645300  0.13007300  1.0
  C  C15  1  0.30025500  0.04552100  0.62774100  1.0
  C  C16  1  0.69974500  0.95447900  0.37225900  1.0
  C  C17  1  0.70783100  0.96354700  0.86992700  1.0
  O  O18  1  0.05471600  0.07494300  0.62264000  1.0
  O  O19  1  0.04967300  0.06958700  0.12501000  1.0
  O  O20  1  0.61510900  0.08968300  0.37439600  1.0
  O  O21  1  0.63308900  0.10267400  0.85621700  1.0
  O  O22  1  0.46462500  0.15835300  0.12058100  1.0
  O  O23  1  0.46567600  0.17476800  0.63375100  1.0
  O  O24  1  0.16641200  0.30603200  0.78422600  1.0
  O  O25  1  0.20794900  0.30380400  0.27993800  1.0
  O  O26  1  0.19697200  0.31920700  0.46685700  1.0
  O  O27  1  0.22587700  0.31440200  0.96967800  1.0
  O  O28  1  0.86479500  0.42316600  0.63758400  1.0
  O  O29  1  0.87265900  0.42528300  0.12055800  1.0
  O  O30  1  0.57131400  0.47558100  0.37253800  1.0
  O  O31  1  0.56923000  0.46690300  0.85792600  1.0
  O  O32  1  0.42868600  0.52441900  0.62746200  1.0
  O  O33  1  0.43077000  0.53309700  0.14207400  1.0
  O  O34  1  0.13520500  0.57683400  0.36241600  1.0
  O  O35  1  0.12734100  0.57471700  0.87944200  1.0
  O  O36  1  0.80302800  0.68079300  0.53314300  1.0
  O  O37  1  0.79205100  0.69619600  0.72006200  1.0
  O  O38  1  0.77412300  0.68559800  0.03032200  1.0
  O  O39  1  0.83358800  0.69396800  0.21577400  1.0
  O  O40  1  0.53432400  0.82523200  0.36624900  1.0
  O  O41  1  0.53537500  0.84164700  0.87941900  1.0
  O  O42  1  0.38489100  0.91031700  0.62560400  1.0
  O  O43  1  0.36691100  0.89732600  0.14378300  1.0
  O  O44  1  0.94528400  0.92505700  0.37736000  1.0
  O  O45  1  0.95032700  0.93041300  0.87499000  1.0

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