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K3Cu3As2

Elasticity Data ELA

MP-ID: mp-14205 · Space group: R-3m (#166)

Basic Information

Formula
K3Cu3As2
MP-ID
mp-14205
Elements
3
Sites
8
Density
3.8967
g/cm³
Volume
195.07
ų
Cell a
7.5818
Å
Cell b
7.5818
Å
Cell c
7.5818
Å
α Angle
44.55
°
β Angle
44.55
°
γ Angle
44.55
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.99 6.8168 100.0 (1,1,1)
18.34 4.8370 9.4 (1,0,0)
19.84 4.4760 60.9 (1,1,0)
19.84 4.4760 30.4 (1,0,1)
24.97 3.5667 4.7 (2,1,1)
24.97 3.5667 9.4 (1,2,1)
28.24 3.1603 50.1 (2,2,1)
28.24 3.1603 25.0 (2,1,2)
31.12 2.8742 61.3 (1,0,-1)
33.85 2.6484 18.3 (2,1,0)
33.85 2.6484 9.2 (2,0,1)
35.63 2.5197 21.3 (3,2,2)
36.36 2.4709 33.5 (1,1,-1)
36.36 2.4709 16.8 (1,-1,1)
37.18 2.4185 9.6 (2,0,0)
37.18 2.4185 4.8 (0,2,0)
39.63 2.2740 8.0 (3,3,2)
39.67 2.2723 6.8 (3,3,3)
40.30 2.2380 57.2 (2,2,0)
40.30 2.2380 28.6 (2,0,2)
41.08 2.1972 59.2 (3,2,1)
41.08 2.1972 29.6 (3,1,2)
42.52 2.1263 2.5 (3,1,1)
42.52 2.1263 1.3 (1,3,1)
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Energy Properties

Formation Energy/atom
-0.29791
eV/atom
Energy/atom
-3.42691
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3919
eV/atom
Volume/atom
24.38
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.274
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
23.904
GPa
GVRH
10.210
GPa
Young's Modulus E
26.813
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.341
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.581
Lame λ
17.097
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.375
Element Family
Alkali-AlkEarth
Solute Fraction
0.625
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5810
Homogeneous Poisson ν
0.3130
Debye Temperature
248.9
K
Sound Velocity
1,811.1
m/s
Homogeneity
0.3130

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-14205
Reference Citation

The crystal structure and related material properties of K3Cu3As2 were obtained from the Materials Project database (MP-ID: mp-14205, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_K3Cu3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58176901
_cell_length_b   7.58176889
_cell_length_c   7.58176872
_cell_angle_alpha   44.55489305
_cell_angle_beta   44.55490452
_cell_angle_gamma   44.55489183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Cu3As2
_chemical_formula_sum   'K3 Cu3 As2'
_cell_volume   195.07459739
_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
  K  K0  1  0.08912218  0.08912218  0.08912218  1.0
  K  K1  1  0.91087782  0.91087782  0.91087782  1.0
  K  K2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  As  As6  1  0.74711846  0.74711846  0.74711846  1.0
  As  As7  1  0.25288154  0.25288154  0.25288154  1.0
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