LiCuCO3F

High-Entropy Materials HEA

MP-ID: mp-755641 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LiCuCO3F

MP-ID

mp-755641

Elements

Sites

Density

3.1700

g/cm³

Volume

156.62

Å³

Cell a

3.6865

Cell b

4.7839

Cell c

8.8806

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
18.55	4.7839	6.5	(0,1,0)
20.00	4.4403	54.4	(0,0,2)
21.09	4.2117	98.2	(0,1,1)
24.14	3.6865	100.0	(1,0,0)
27.41	3.2545	1.8	(0,1,2)
30.62	2.9201	1.7	(1,1,0)
31.54	2.8364	18.1	(1,0,2)
32.27	2.7740	41.2	(1,1,1)
35.67	2.5173	30.7	(0,1,3)
36.84	2.4398	8.3	(1,1,2)
37.60	2.3920	12.7	(0,2,0)
39.00	2.3096	9.2	(0,2,1)
40.64	2.2202	17.4	(0,0,4)
42.95	2.1058	20.7	(0,2,2)
43.53	2.0789	14.0	(1,1,3)
45.02	2.0139	6.6	(0,1,4)
45.19	2.0066	15.3	(1,2,0)
46.39	1.9572	4.3	(1,2,1)
47.83	1.9019	16.7	(1,0,4)
48.96	1.8605	4.4	(0,2,3)
49.45	1.8433	24.5	(2,0,0)
49.87	1.8285	34.6	(1,2,2)
51.72	1.7673	1.6	(1,1,4)
53.85	1.7024	7.7	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.82415

eV/atom

Energy/atom

-6.39523

eV/atom

Energy above Hull

0.1074

eV/atom

Uncorrected Energy

-6.0348

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

2.4089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.2638

J/mol·K

Ω Parameter

0.9345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9859

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.972

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9165

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgqy aaaefxnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755641

Reference Citation

The crystal structure and related material properties of LiCuCO3F were obtained from the Materials Project database (MP-ID: mp-755641, 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_LiCuCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68653200
_cell_length_b   4.78390700
_cell_length_c   8.88058800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuCO3F
_chemical_formula_sum   'Li2 Cu2 C2 O6 F2'
_cell_volume   156.61828300
_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  0.50000000  0.24342300  0.59852700  1.0
  Li  Li1  1  0.50000000  0.75657700  0.09852700  1.0
  Cu  Cu2  1  0.00000000  0.23641700  0.23711800  1.0
  Cu  Cu3  1  0.00000000  0.76358300  0.73711800  1.0
  C  C4  1  0.00000000  0.77725900  0.41652000  1.0
  C  C5  1  0.00000000  0.22274100  0.91652000  1.0
  O  O6  1  0.00000000  0.38944600  0.03154700  1.0
  O  O7  1  0.00000000  0.04780700  0.43602400  1.0
  O  O8  1  0.00000000  0.67262100  0.28287200  1.0
  O  O9  1  0.00000000  0.61055400  0.53154700  1.0
  O  O10  1  0.00000000  0.32737900  0.78287200  1.0
  O  O11  1  0.00000000  0.95219300  0.93602400  1.0
  F  F12  1  0.50000000  0.09966400  0.19759300  1.0
  F  F13  1  0.50000000  0.90033600  0.69759300  1.0

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