CuAgS

Elasticity Data ELA

MP-ID: mp-8911 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CuAgS

MP-ID

mp-8911

Elements

Sites

Density

5.9221

g/cm³

Volume

114.11

Å³

Cell a

3.9382

Cell b

3.9382

Cell c

8.4548

α Angle

90.00

β Angle

90.00

γ Angle

119.52

Space Group

Cmcm

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
26.00	3.4271	11.7	(1,0,-1,0)
26.19	3.4023	41.7	(1,-1,0,0)
28.10	3.1761	2.7	(1,0,-1,1)
28.27	3.1563	5.6	(1,-1,0,1)
33.67	2.6622	100.0	(1,0,-1,2)
33.82	2.6505	8.1	(1,-1,0,2)
41.61	2.1704	1.8	(1,-1,0,3)
42.78	2.1137	20.4	(0,0,0,4)
45.74	1.9834	16.6	(1,1,-2,0)
47.41	1.9177	1.9	(2,-1,-1,1)
50.75	1.7990	3.4	(1,0,-1,4)
50.86	1.7954	13.1	(1,-1,0,4)
51.18	1.7849	43.5	(2,-1,-1,2)
53.47	1.7135	11.1	(2,0,-2,0)
53.90	1.7012	6.2	(2,-2,0,0)
54.65	1.6794	1.5	(2,0,-2,1)
57.06	1.6141	1.0	(2,-1,-1,3)
58.08	1.5880	3.1	(2,0,-2,2)
58.48	1.5782	1.1	(2,-2,0,2)
64.42	1.4464	11.2	(1,1,-2,4)
70.78	1.3311	9.1	(2,0,-2,4)
71.14	1.3253	5.1	(2,-2,0,4)
72.53	1.3033	9.6	(1,0,-1,6)
73.31	1.2913	4.7	(3,-1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.16155

eV/atom

Energy/atom

-13.57379

eV/atom

Energy above Hull

0.0236

eV/atom

Uncorrected Energy

-3.7949

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

2.1468

Electronic Properties

Metallic

Non-metal

Band Gap

0.263

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

46.958

GPa

G_VRH

15.031

GPa

Young's Modulus E

40.746

GPa

Poisson Ratio ν

0.355

Pugh Ratio K/G

3.124

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.318

Lame λ

36.937

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.3180

Homogeneous Poisson ν

0.3550

Debye Temperature

199.9

Sound Velocity

1,792.5

m/s

Homogeneity

0.3550

Related Tasks

Related computation task IDs (5)

aaaddaku aaadmnih aaadsrem aaaeujyn aaafxhpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8911

Reference Citation

The crystal structure and related material properties of CuAgS were obtained from the Materials Project database (MP-ID: mp-8911, 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_CuAgS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93823729
_cell_length_b   3.93823729
_cell_length_c   8.45477100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.51806923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAgS
_chemical_formula_sum   'Cu2 Ag2 S2'
_cell_volume   114.11030532
_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
  Cu  Cu0  1  0.47770400  0.52229600  0.25000000  1.0
  Cu  Cu1  1  0.52229600  0.47770400  0.75000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.18361500  0.81638500  0.75000000  1.0
  S  S5  1  0.81638500  0.18361500  0.25000000  1.0

Get direct link