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Ca2Cu3As4Ir

Alexandria ALEX

Alex-ID: agm004529271 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Cu3As4Ir
Alex-ID
agm004529271
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
182.67
ų
Cell a
4.2841
Å
Cell b
4.2841
Å
Cell c
9.9530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu3As4Ir
Ca
2.00 · 20.0%
Cu
3.00 · 30.0%
As
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-48.4506
eV
Raw total energy
-48.4506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
5.3091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

CaCuAs Cu As2Ir

Computed at

2022-06-21 03:18:31.788398

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: agm004529271).

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 agm004529271
data_agm004529271
_cell_length_a     4.28412
_cell_length_b     4.28412
_cell_length_c     9.95297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.67349
_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 0.50000 0.00000 0.24935 1.00000
  Ca2 Ca 0.00000 0.50000 0.75065 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.87236 1.00000
  Cu3 Cu 0.00000 0.50000 0.12764 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.63221 1.00000
  As4 As 0.00000 0.50000 0.36779 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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