LiCuS

弹性数据 ELA

MP-ID: mp-853967 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

LiCuS

MP-ID

mp-853967

Elements

Sites

Density

3.4289

g/cm³

Volume

198.65

Å³

Cell a

6.9901

Cell b

6.9453

Cell c

5.9937

α Angle

64.91

β Angle

64.14

γ Angle

50.95

Space Group

Fddd

Point Group

mmm

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
16.83	5.2691	94.7	(1,0,0)
26.35	3.3823	23.3	(2,1,1)
26.65	3.3454	22.3	(1,0,-1)
28.42	3.1403	41.2	(2,1,0)
29.82	2.9964	11.0	(1,1,2)
32.38	2.7653	10.0	(2,2,0)
34.03	2.6346	100.0	(2,0,0)
34.20	2.6220	15.1	(2,0,1)
34.66	2.5878	32.2	(0,2,1)
41.46	2.1778	26.5	(3,1,1)
41.86	2.1581	13.7	(2,0,-1)
42.28	2.1374	3.9	(2,0,2)
43.06	2.1006	2.7	(0,2,2)
43.61	2.0753	13.6	(3,2,0)
44.59	2.0322	11.9	(1,1,-2)
46.18	1.9658	14.9	(1,1,3)
50.68	1.8012	4.1	(3,0,1)
51.19	1.7845	6.0	(0,3,1)
52.07	1.7564	2.8	(3,0,0)
53.56	1.7109	11.0	(4,2,1)
53.89	1.7013	5.6	(2,1,-2)
54.18	1.6928	2.0	(4,3,1)
54.24	1.6911	21.0	(4,2,2)
54.34	1.6882	2.9	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.90319

eV/atom

Energy/atom

-4.28503

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-7.9372

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

0.8575

Electronic Properties

Metallic

Non-metal

Band Gap

1.565

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

42.412

GPa

G_VRH

15.398

GPa

Young's Modulus E

41.207

GPa

Poisson Ratio ν

0.338

Pugh Ratio K/G

2.754

Vickers Hardness Est.

0.026

GPa

Ductility

Brittle

Anisotropy

0.360

Lame λ

32.147

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3600

Homogeneous Poisson ν

0.3380

Debye Temperature

277.8

Sound Velocity

2,378.7

m/s

Homogeneity

0.3380

Related Tasks

Related computation task IDs (2)

aaabxcvo aaaeklfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-853967

Reference Citation

The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-853967, 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_LiCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99009549
_cell_length_b   6.94531527
_cell_length_c   5.99368466
_cell_angle_alpha   64.91287834
_cell_angle_beta   64.13996300
_cell_angle_gamma   50.94715867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS
_chemical_formula_sum   'Li4 Cu4 S4'
_cell_volume   198.65191661
_cell_formula_units_Z   4
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  0.63780305  0.63780305  0.36219695  1.0
  Li  Li1  1  0.88780305  0.88780305  0.61219695  1.0
  Li  Li2  1  0.36219695  0.36219695  0.63780305  1.0
  Li  Li3  1  0.61219695  0.61219695  0.88780305  1.0
  Cu  Cu4  1  0.62500000  0.12500000  0.12500000  1.0
  Cu  Cu5  1  0.12500000  0.12500000  0.12500000  1.0
  Cu  Cu6  1  0.12500000  0.62500000  0.12500000  1.0
  Cu  Cu7  1  0.12500000  0.12500000  0.62500000  1.0
  S  S8  1  0.97681023  0.52318977  0.97681023  1.0
  S  S9  1  0.52318977  0.97681023  0.52318977  1.0
  S  S10  1  0.27318977  0.72681023  0.27318977  1.0
  S  S11  1  0.72681023  0.27318977  0.72681023  1.0

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