Li6CuS4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867701 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Li6CuS4

MP-ID

mp-867701

Elements

Sites

Density

2.2846

g/cm³

Volume

169.68

Å³

Cell a

7.6876

Cell b

7.6876

Cell c

7.6876

α Angle

152.90

β Angle

124.25

γ Angle

63.06

Space Group

Imm2

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
13.51	6.5525	45.2	(1,1,-1)
14.05	6.3028	100.0	(0,1,-1)
23.84	3.7332	39.1	(1,2,-2)
24.77	3.5944	16.8	(1,-1,1)
25.65	3.4734	25.0	(1,0,-1)
27.22	3.2762	88.5	(2,2,-2)
27.70	3.2205	70.4	(1,-1,0)
28.32	3.1514	32.0	(0,2,-2)
30.94	2.8903	13.2	(2,0,-1)
32.21	2.7792	24.1	(2,1,-2)
35.96	2.4977	29.8	(2,-1,0)
36.49	2.4624	14.1	(2,3,-3)
37.13	2.4214	14.4	(1,3,-3)
38.18	2.3572	8.6	(1,-2,2)
39.23	2.2967	83.3	(3,1,-2)
41.05	2.1986	10.8	(3,0,-1)
41.34	2.1842	5.4	(3,3,-3)
42.66	2.1194	3.2	(3,2,-3)
43.05	2.1009	9.8	(0,3,-3)
45.46	1.9952	37.9	(2,-2,1)
47.65	1.9086	27.6	(3,-1,0)
48.79	1.8666	8.7	(2,4,-4)
49.96	1.8256	5.6	(4,1,-2)
50.37	1.8117	4.8	(3,4,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.22240

eV/atom

Energy/atom

-4.14079

eV/atom

Energy above Hull

0.0886

eV/atom

Uncorrected Energy

-3.9579

eV/atom

Volume/atom

15.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

33.107

GPa

G_VRH

11.558

GPa

Young's Modulus E

31.060

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.864

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-2.281

Lame λ

25.402

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.0348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7517

smaller = more stable mixing

VEC

3.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-112.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfie aaaeddib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867701

Reference Citation

The crystal structure and related material properties of Li6CuS4 were obtained from the Materials Project database (MP-ID: mp-867701, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li6CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68758090
_cell_length_b   7.68758090
_cell_length_c   7.68758090
_cell_angle_alpha   152.90099286
_cell_angle_beta   124.24747916
_cell_angle_gamma   63.06436599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CuS4
_chemical_formula_sum   'Li6 Cu1 S4'
_cell_volume   169.68022043
_cell_formula_units_Z   1
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  0.40959200  0.11950800  0.29008500  1.0
  Li  Li1  1  0.82107700  0.35641700  0.46466000  1.0
  Li  Li2  1  0.39544200  0.31255900  0.08288200  1.0
  Li  Li3  1  0.77032300  0.68744100  0.08288200  1.0
  Li  Li4  1  0.10824300  0.64358300  0.46466000  1.0
  Li  Li5  1  0.17057700  0.88049200  0.29008500  1.0
  Cu  Cu6  1  0.71849600  0.00000000  0.71849600  1.0
  S  S7  1  0.02533000  0.00000000  0.02533000  1.0
  S  S8  1  0.51173400  0.74665800  0.76507600  1.0
  S  S9  1  0.01841700  0.25334200  0.76507600  1.0
  S  S10  1  0.53194800  0.50000000  0.03194800  1.0

Get direct link