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Ac2Cu3Ir

Alexandria ALEX

Alex-ID: agm005636088 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Cu3Ir
Alex-ID
agm005636088
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
273.85
ų
Cell a
6.0449
Å
Cell b
6.0449
Å
Cell c
8.5750
Å
α angle
109.33
°
β angle
109.33
°
γ angle
93.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cu3Ir
Ac
4.00 · 33.3%
Cu
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-62.5278
eV
Raw total energy
-62.5278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
5.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Ac2Ir Cu

Computed at

2023-08-17 14:44:14.095725

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: agm005636088).

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 agm005636088
data_agm005636088
_cell_length_a     6.04494
_cell_length_b     6.04494
_cell_length_c     8.57501
_cell_angle_alpha  109.33230
_cell_angle_beta   109.33230
_cell_angle_gamma  93.48535
_cell_volume       273.84677
_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
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.74273 0.74273 1.00000 1.00000
  Ac3 Ac 0.75000 0.25000 0.50000 1.00000
  Ac4 Ac 0.25727 0.25727 0.00000 1.00000
  Cu1 Cu 0.67369 0.16118 0.83487 1.00000
  Cu2 Cu 0.83882 0.32631 0.16513 1.00000
  Cu3 Cu 0.32631 0.83882 0.16513 1.00000
  Cu4 Cu 0.16118 0.67369 0.83487 1.00000
  Cu5 Cu 0.83405 0.83405 0.66810 1.00000
  Cu6 Cu 0.16595 0.16595 0.33190 1.00000
  Ir1 Ir 0.33772 0.33772 0.67544 1.00000
  Ir2 Ir 0.66228 0.66228 0.32456 1.00000
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