Li3CuSiCO7

High-Entropy Materials HEA

MP-ID: mp-772051 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li3CuSiCO7

MP-ID

mp-772051

Elements

Sites

Density

2.9663

g/cm³

Volume

264.75

Å³

Cell a

6.3688

Cell b

4.9513

Cell c

8.4111

α Angle

86.51

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
10.54	8.3956	85.4	(0,0,1)
17.48	5.0740	50.4	(1,0,1)
17.95	4.9422	1.5	(0,1,0)
20.29	4.3770	41.3	(0,1,1)
21.16	4.1978	1.9	(0,0,2)
21.41	4.1502	51.9	(0,1,-1)
22.78	3.9045	33.9	(1,1,0)
25.41	3.5049	2.9	(1,0,2)
25.62	3.4771	19.4	(1,1,-1)
27.02	3.3000	36.7	(0,1,2)
28.02	3.1844	100.0	(2,0,0)
28.73	3.1076	8.7	(0,1,-2)
30.01	2.9774	4.1	(2,0,1)
31.98	2.7985	16.5	(0,0,3)
32.05	2.7928	15.9	(1,1,-2)
34.84	2.5750	8.6	(2,1,1)
35.38	2.5370	8.3	(2,0,2)
35.53	2.5264	7.6	(2,1,-1)
35.90	2.5013	6.2	(0,1,3)
36.36	2.4711	24.7	(0,2,0)
37.30	2.4106	25.5	(0,2,1)
37.90	2.3741	6.0	(0,1,-3)
39.32	2.2915	7.2	(2,1,2)
40.55	2.2246	22.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.15650

eV/atom

Energy/atom

-6.70404

eV/atom

Energy above Hull

0.0887

eV/atom

Uncorrected Energy

-6.3341

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.3207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2636

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5058

J/mol·K

Ω Parameter

0.6048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0296

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzibc aaaefkml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772051

Reference Citation

The crystal structure and related material properties of Li3CuSiCO7 were obtained from the Materials Project database (MP-ID: mp-772051, 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_Li3CuSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36880100
_cell_length_b   4.95133600
_cell_length_c   8.41111329
_cell_angle_alpha   86.51432606
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CuSiCO7
_chemical_formula_sum   'Li6 Cu2 Si2 C2 O14'
_cell_volume   264.74598679
_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  0.75000000  0.24100700  0.89359000  1.0
  Li  Li1  1  0.97976100  0.77073500  0.72060800  1.0
  Li  Li2  1  0.52023900  0.77073500  0.72060800  1.0
  Li  Li3  1  0.47976100  0.22926500  0.27939200  1.0
  Li  Li4  1  0.02023900  0.22926500  0.27939200  1.0
  Li  Li5  1  0.25000000  0.75899300  0.10641000  1.0
  Cu  Cu6  1  0.25000000  0.20124800  0.66707300  1.0
  Cu  Cu7  1  0.75000000  0.79875200  0.33292700  1.0
  Si  Si8  1  0.75000000  0.29301600  0.57916000  1.0
  Si  Si9  1  0.25000000  0.70698400  0.42084000  1.0
  C  C10  1  0.25000000  0.27917000  0.96417000  1.0
  C  C11  1  0.75000000  0.72083000  0.03583000  1.0
  O  O12  1  0.75000000  0.66504700  0.88784800  1.0
  O  O13  1  0.25000000  0.03311400  0.92100700  1.0
  O  O14  1  0.25000000  0.47355400  0.85379800  1.0
  O  O15  1  0.94422300  0.18794300  0.69689900  1.0
  O  O16  1  0.55577700  0.18794300  0.69689900  1.0
  O  O17  1  0.75000000  0.62781600  0.55463700  1.0
  O  O18  1  0.25000000  0.82330700  0.59809300  1.0
  O  O19  1  0.75000000  0.17669300  0.40190700  1.0
  O  O20  1  0.25000000  0.37218400  0.44536300  1.0
  O  O21  1  0.44422300  0.81205700  0.30310100  1.0
  O  O22  1  0.05577700  0.81205700  0.30310100  1.0
  O  O23  1  0.75000000  0.52644600  0.14620200  1.0
  O  O24  1  0.75000000  0.96688600  0.07899300  1.0
  O  O25  1  0.25000000  0.33495300  0.11215200  1.0

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