Cu2WS4

弹性数据 ELA

MP-ID: mp-8976 · Space group: P-42m (#111)

Materials Project API

Basic Information

Formula

Cu2WS4

MP-ID

mp-8976

Elements

Sites

Density

4.5371

g/cm³

Volume

160.74

Å³

Cell a

5.4140

Cell b

5.4140

Cell c

5.4839

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42m

Point Group

-42m

Crystal System

Tetragonal

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
16.16	5.4839	100.0	(0,0,1)
16.37	5.4140	63.5	(1,0,0)
23.09	3.8528	51.4	(1,0,1)
23.23	3.8283	1.3	(1,1,0)
28.43	3.1391	18.8	(1,1,1)
32.66	2.7420	5.8	(0,0,2)
33.09	2.7070	11.1	(2,0,0)
36.74	2.4461	13.9	(1,0,2)
37.04	2.4274	44.0	(2,0,1)
37.13	2.4212	13.5	(2,1,0)
40.74	2.2149	23.4	(2,1,1)
47.18	1.9264	45.1	(2,0,2)
47.50	1.9141	22.2	(2,2,0)
49.89	1.8280	4.0	(0,0,3)
50.27	1.8149	14.2	(2,1,2)
50.50	1.8072	20.7	(2,2,1)
50.58	1.8047	2.3	(3,0,0)
52.86	1.7319	5.4	(1,0,3)
53.45	1.7142	5.2	(3,0,1)
55.72	1.6496	2.3	(1,1,3)
56.29	1.6343	4.5	(3,1,1)
58.84	1.5695	4.8	(2,2,2)
61.18	1.5149	13.0	(2,0,3)
61.51	1.5075	4.6	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.53323

eV/atom

Energy/atom

-15.56145

eV/atom

Energy above Hull

0.0042

eV/atom

Uncorrected Energy

-15.5615

eV/atom

Volume/atom

22.96

Å³

c/a Ratio

1.0129

Electronic Properties

Metallic

Non-metal

Band Gap

1.444

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

9.511

GPa

G_VRH

8.382

GPa

Young's Modulus E

19.436

GPa

Poisson Ratio ν

0.159

Pugh Ratio K/G

1.135

Vickers Hardness Est.

2.984

GPa

Ductility

Ductile

Anisotropy

62.697

Lame λ

3.923

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

62.6970

Homogeneous Poisson ν

0.1590

Debye Temperature

156.5

Sound Velocity

1,494.3

m/s

Homogeneity

0.1590

Related Tasks

Related computation task IDs (7)

aaacllip aaacmzqq aaadmtuk aaadsqwh aaaemjrv aaaenkao aaafijzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8976

Reference Citation

The crystal structure and related material properties of Cu2WS4 were obtained from the Materials Project database (MP-ID: mp-8976, 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_Cu2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41400866
_cell_length_b   5.41400866
_cell_length_c   5.48392859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2WS4
_chemical_formula_sum   'Cu2 W1 S4'
_cell_volume   160.74211677
_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
  Cu  Cu0  1  -0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.00000000  1.0
  W  W2  1  -0.00000000  0.00000000  0.00000000  1.0
  S  S3  1  0.23815294  0.76184706  0.23519038  1.0
  S  S4  1  0.76184706  0.76184706  0.76480962  1.0
  S  S5  1  0.23815294  0.23815294  0.76480962  1.0
  S  S6  1  0.76184706  0.23815294  0.23519038  1.0

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