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Ac6CuIr2

Alexandria ALEX

Alex-ID: agm005689856 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CuIr2
Alex-ID
agm005689856
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.86
ų
Cell a
4.4246
Å
Cell b
8.5581
Å
Cell c
9.6029
Å
α angle
99.36
°
β angle
103.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CuIr2
Ac
6.00 · 66.7%
Cu
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.3818
eV/atom
Corrected total energy
-49.9685
eV
Raw total energy
-49.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9658
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

AcCu2 Ac2Ir Ac

Computed at

2023-07-07 00:26:57.984209

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: agm005689856).

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 agm005689856
data_agm005689856
_cell_length_a     4.42459
_cell_length_b     8.55809
_cell_length_c     9.60287
_cell_angle_alpha  99.36153
_cell_angle_beta   103.31937
_cell_angle_gamma  90.00000
_cell_volume       348.86313
_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 0.33356 0.90032 0.66713 1.00000
  Ac2 Ac 0.00784 0.25271 0.01569 1.00000
  Ac3 Ac 0.67070 0.57013 0.34140 1.00000
  Ac4 Ac 0.99216 0.74729 0.98431 1.00000
  Ac5 Ac 0.66644 0.09968 0.33287 1.00000
  Ac6 Ac 0.32930 0.42987 0.65860 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83431 0.66992 0.66861 1.00000
  Ir2 Ir 0.16569 0.33008 0.33139 1.00000
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