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Ca(Cu3As2)2

Alexandria ALEX

Alex-ID: agm003661882 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Cu3As2)2
Alex-ID
agm003661882
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
187.61
ų
Cell a
6.4228
Å
Cell b
6.4228
Å
Cell c
6.4228
Å
α angle
90.16
°
β angle
119.91
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Cu3As2)2
Ca
1.00 · 9.1%
Cu
6.00 · 54.5%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-46.5162
eV
Raw total energy
-46.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
6.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

CaCuAs As Cu

Computed at

2022-04-26 12:13:23.430706

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661882).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003661882
data_agm003661882
_cell_length_a     6.42276
_cell_length_b     6.42276
_cell_length_c     6.42276
_cell_angle_alpha  90.16068
_cell_angle_beta   119.90727
_cell_angle_gamma  119.90727
_cell_volume       187.60980
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.76740 0.46295 1.00000
  Cu2 Cu 0.00000 0.46295 0.76740 1.00000
  Cu3 Cu 0.69555 0.23260 0.23260 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30445 0.53705 0.53705 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.12809 0.56739 1.00000
  As2 As 0.56070 0.43261 0.43261 1.00000
  As3 As 0.00000 0.56739 0.12809 1.00000
  As4 As 0.43930 0.87191 0.87191 1.00000
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