LiCuCSO7

High-Entropy Materials HEA

MP-ID: mp-768599 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

LiCuCSO7

MP-ID

mp-768599

Elements

Sites

Density

2.6377

g/cm³

Volume

285.25

Å³

Cell a

6.2073

Cell b

5.1628

Cell c

8.9168

α Angle

86.59

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
9.94	8.9010	100.0	(0,0,1)
17.42	5.0915	36.3	(1,0,1)
19.38	4.5796	32.4	(0,1,1)
20.42	4.3493	32.9	(0,1,-1)
22.42	3.9651	15.9	(1,1,0)
24.15	3.6852	2.1	(1,1,1)
25.00	3.5620	11.0	(1,1,-1)
25.66	3.4720	30.4	(0,1,2)
27.24	3.2735	12.6	(0,1,-2)
28.76	3.1037	45.4	(2,0,0)
30.12	2.9670	4.3	(0,0,3)
30.50	2.9306	5.9	(2,0,1)
30.88	2.8955	5.2	(1,1,-2)
33.96	2.6401	4.4	(0,1,3)
34.82	2.5768	13.0	(0,2,0)
34.92	2.5692	6.5	(2,1,1)
35.25	2.5458	3.9	(2,0,2)
35.53	2.5264	3.7	(2,1,-1)
35.69	2.5155	8.8	(0,2,1)
36.89	2.4368	1.1	(0,2,-1)
38.73	2.3251	14.2	(1,1,-3)
38.92	2.3139	5.0	(2,1,2)
40.03	2.2523	2.7	(2,1,-2)
40.54	2.2253	6.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.66763

eV/atom

Energy/atom

-6.57783

eV/atom

Energy above Hull

0.0600

eV/atom

Uncorrected Energy

-6.1407

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

1.4365

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9796

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013950

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

0.091

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

0.6543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7948

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.582

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7205

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfzg aaaefyxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768599

Reference Citation

The crystal structure and related material properties of LiCuCSO7 were obtained from the Materials Project database (MP-ID: mp-768599, 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_LiCuCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20733500
_cell_length_b   5.16277000
_cell_length_c   8.91677926
_cell_angle_alpha   86.59240336
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuCSO7
_chemical_formula_sum   'Li2 Cu2 C2 S2 O14'
_cell_volume   285.25117767
_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  0.50162300  0.76775100  0.78795600  1.0
  Li  Li1  1  0.00162300  0.23224900  0.21204400  1.0
  Cu  Cu2  1  0.24587000  0.22631800  0.65013900  1.0
  Cu  Cu3  1  0.74587000  0.77368200  0.34986100  1.0
  C  C4  1  0.25643500  0.27372500  0.92863300  1.0
  C  C5  1  0.75643500  0.72627500  0.07136700  1.0
  S  S6  1  0.74865200  0.27846400  0.57404800  1.0
  S  S7  1  0.24865200  0.72153600  0.42595200  1.0
  O  O8  1  0.72868400  0.70220300  0.93369300  1.0
  O  O9  1  0.26212300  0.05029500  0.86799400  1.0
  O  O10  1  0.27599700  0.47327100  0.83163700  1.0
  O  O11  1  0.93407800  0.20828200  0.67393500  1.0
  O  O12  1  0.55993800  0.17193000  0.66282100  1.0
  O  O13  1  0.26243200  0.83586900  0.57341700  1.0
  O  O14  1  0.72631900  0.56699600  0.55173900  1.0
  O  O15  1  0.22631900  0.43300400  0.44826100  1.0
  O  O16  1  0.76243200  0.16413100  0.42658300  1.0
  O  O17  1  0.05993800  0.82807000  0.33717900  1.0
  O  O18  1  0.43407800  0.79171800  0.32606500  1.0
  O  O19  1  0.77599700  0.52672900  0.16836300  1.0
  O  O20  1  0.76212300  0.94970500  0.13200600  1.0
  O  O21  1  0.22868400  0.29779700  0.06630700  1.0

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