CsCu3S2

弹性数据 ELA

MP-ID: mp-7786 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

CsCu3S2

MP-ID

mp-7786

Elements

Sites

Density

3.9591

g/cm³

Volume

162.60

Å³

Cell a

5.3594

Cell b

5.3594

Cell c

6.5367

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.55	6.5367	15.1	(0,0,0,1)
19.12	4.6414	1.6	(1,0,-1,0)
23.51	3.7844	50.0	(1,0,-1,1)
23.51	3.7844	100.0	(1,-1,0,1)
27.29	3.2683	28.2	(0,0,0,2)
33.44	2.6797	10.7	(2,-1,-1,0)
33.54	2.6723	11.5	(1,0,-1,2)
36.23	2.4794	26.0	(2,-1,-1,1)
36.23	2.4794	13.0	(1,-2,1,1)
38.80	2.3207	13.7	(2,0,-2,0)
38.80	2.3207	27.5	(2,-2,0,0)
41.28	2.1870	2.1	(2,0,-2,1)
41.28	2.1870	4.3	(2,-2,0,1)
46.02	1.9724	20.2	(1,0,-1,3)
48.09	1.8922	21.2	(2,0,-2,2)
48.09	1.8922	42.3	(2,-2,0,2)
54.13	1.6943	19.2	(3,-1,-2,1)
54.13	1.6943	9.6	(2,-3,1,1)
54.26	1.6906	16.0	(2,-1,-1,3)
56.30	1.6342	7.3	(0,0,0,4)
58.07	1.5885	2.5	(2,0,-2,3)
59.77	1.5471	1.3	(3,-3,0,0)
59.84	1.5457	1.4	(3,-1,-2,2)
59.84	1.5457	1.4	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.61248

eV/atom

Energy/atom

-12.89863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8986

eV/atom

Volume/atom

27.10

Å³

c/a Ratio

1.2197

Electronic Properties

Metallic

Non-metal

Band Gap

1.682

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

10.160

GPa

G_VRH

7.343

GPa

Young's Modulus E

17.752

GPa

Poisson Ratio ν

0.209

Pugh Ratio K/G

1.384

Vickers Hardness Est.

1.391

GPa

Ductility

Ductile

Anisotropy

4.682

Lame λ

5.265

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.6820

Homogeneous Poisson ν

0.2090

Debye Temperature

171.5

Sound Velocity

1,504.9

m/s

Homogeneity

0.2090

Related Tasks

Related computation task IDs (6)

aaabnfub aaadjpkd aaaelylr aaaenhch aaaeypfb aaafihul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7786

Reference Citation

The crystal structure and related material properties of CsCu3S2 were obtained from the Materials Project database (MP-ID: mp-7786, 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_CsCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35939159
_cell_length_b   5.35939054
_cell_length_c   6.53667338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCu3S2
_chemical_formula_sum   'Cs1 Cu3 S2'
_cell_volume   162.59917581
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  -0.00000000  1.0
  S  S4  1  0.66666700  0.33333300  0.77004530  1.0
  S  S5  1  0.33333300  0.66666700  0.22995470  1.0

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