LiFe2(CO3)4

High-Entropy Materials HEA

MP-ID: mp-763524 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiFe2(CO3)4

MP-ID

mp-763524

Elements

Sites

Density

2.3320

g/cm³

Volume

510.79

Å³

Cell a

6.9770

Cell b

7.6795

Cell c

10.0093

α Angle

88.56

β Angle

72.40

γ Angle

91.21

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
11.53	7.6736	1.4	(0,1,0)
17.91	4.9526	47.3	(1,-1,1)
18.03	4.9191	45.5	(1,1,1)
18.61	4.7677	100.0	(0,0,2)
21.42	4.1491	26.2	(1,-1,-1)
21.62	4.1112	10.7	(0,1,2)
22.18	4.0075	23.8	(1,1,-1)
22.28	3.9909	6.5	(0,1,-2)
26.96	3.3070	1.1	(1,-2,1)
27.68	3.2231	6.5	(2,0,2)
28.95	3.0840	2.4	(2,-1,0)
29.39	3.0387	1.1	(0,2,2)
29.40	3.0377	5.7	(1,1,3)
29.61	3.0168	2.4	(2,1,0)
29.83	2.9956	2.5	(1,-1,3)
30.00	2.9790	21.4	(2,-1,2)
30.15	2.9644	17.0	(2,1,2)
30.38	2.9419	1.1	(0,2,-2)
35.19	2.5506	3.6	(2,-2,0)
35.66	2.5175	2.4	(1,2,3)
36.28	2.4763	2.0	(2,-2,2)
36.29	2.4754	2.7	(2,2,0)
36.31	2.4739	7.0	(1,-1,-3)
36.37	2.4699	1.3	(1,-2,3)

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Energy Properties

Formation Energy/atom

-1.69399

eV/atom

Energy/atom

-7.75443

eV/atom

Energy above Hull

0.0968

eV/atom

Uncorrected Energy

-7.0831

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.4346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0085

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.211

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0102

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3989

J/mol·K

Ω Parameter

0.8940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7222

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.902

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7287

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywrb aaaejcnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763524

Reference Citation

The crystal structure and related material properties of LiFe2(CO3)4 were obtained from the Materials Project database (MP-ID: mp-763524, 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_LiFe2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97702413
_cell_length_b   7.67953511
_cell_length_c   10.00927917
_cell_angle_alpha   88.55774628
_cell_angle_beta   72.39686779
_cell_angle_gamma   91.21208450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(CO3)4
_chemical_formula_sum   'Li2 Fe4 C8 O24'
_cell_volume   510.79263292
_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  0.50356200  0.56349800  0.30541800  1.0
  Li  Li1  1  0.00182400  0.56424400  0.80483300  1.0
  Fe  Fe2  1  0.50081400  0.99845300  0.50429700  1.0
  Fe  Fe3  1  0.49689200  0.50152100  0.98733000  1.0
  Fe  Fe4  1  0.00054900  0.99852100  0.00433000  1.0
  Fe  Fe5  1  0.99717200  0.50154800  0.48703100  1.0
  C  C6  1  0.69650500  0.26685400  0.43785300  1.0
  C  C7  1  0.19648400  0.26692100  0.93780700  1.0
  C  C8  1  0.30822700  0.76208800  0.05591200  1.0
  C  C9  1  0.80837100  0.76207200  0.55606400  1.0
  C  C10  1  0.20334900  0.24470600  0.44217200  1.0
  C  C11  1  0.70306300  0.24473000  0.94232500  1.0
  C  C12  1  0.79347100  0.72895300  0.06918900  1.0
  C  C13  1  0.29375300  0.72892700  0.56910800  1.0
  O  O14  1  0.72360100  0.13704700  0.35527800  1.0
  O  O15  1  0.22327200  0.13706400  0.85529100  1.0
  O  O16  1  0.79231200  0.41504800  0.39961000  1.0
  O  O17  1  0.29252900  0.41489200  0.89955800  1.0
  O  O18  1  0.95050100  0.74641300  0.43709100  1.0
  O  O19  1  0.45057400  0.74640000  0.93711000  1.0
  O  O20  1  0.06109500  0.24244800  0.05924200  1.0
  O  O21  1  0.56115700  0.24241100  0.55928300  1.0
  O  O22  1  0.20516800  0.89720300  0.08628200  1.0
  O  O23  1  0.70511700  0.89701000  0.58651800  1.0
  O  O24  1  0.28208500  0.62597800  0.14064000  1.0
  O  O25  1  0.78272700  0.62593500  0.64080000  1.0
  O  O26  1  0.25667000  0.38813000  0.36370200  1.0
  O  O27  1  0.75627500  0.38813500  0.86383200  1.0
  O  O28  1  0.30049100  0.10603600  0.41865900  1.0
  O  O29  1  0.80023300  0.10605600  0.91871000  1.0
  O  O30  1  0.43166900  0.74568000  0.44664000  1.0
  O  O31  1  0.93121300  0.74578500  0.94666200  1.0
  O  O32  1  0.53689800  0.25752000  0.04509200  1.0
  O  O33  1  0.03698800  0.25754200  0.54486100  1.0
  O  O34  1  0.67827900  0.59133200  0.10713800  1.0
  O  O35  1  0.17856800  0.59130300  0.60703200  1.0
  O  O36  1  0.77889400  0.85866200  0.15056900  1.0
  O  O37  1  0.27897900  0.85873900  0.65043800  1.0

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