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Ac12Co2Ir5

Alexandria ALEX

Alex-ID: agm005645127 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Co2Ir5
Alex-ID
agm005645127
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
630.31
ų
Cell a
7.9590
Å
Cell b
9.4846
Å
Cell c
9.5479
Å
α angle
104.17
°
β angle
90.01
°
γ angle
114.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Co2Ir5
Ac
12.00 · 63.2%
Co
2.00 · 10.5%
Ir
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-115.3764
eV
Raw total energy
-115.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

AcCo Ac2Ir

Computed at

2023-06-23 06:56:33.312905

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: agm005645127).

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 agm005645127
data_agm005645127
_cell_length_a     7.95902
_cell_length_b     9.48458
_cell_length_c     9.54791
_cell_angle_alpha  104.16938
_cell_angle_beta   90.01342
_cell_angle_gamma  114.74852
_cell_volume       630.30764
_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 0.98725 0.97422 0.19569 1.00000
  Ac2 Ac 0.09194 0.65665 0.90100 1.00000
  Ac3 Ac 0.56595 0.65672 0.90090 1.00000
  Ac4 Ac 0.09822 0.69986 0.43514 1.00000
  Ac5 Ac 0.60232 0.69995 0.43528 1.00000
  Ac6 Ac 0.50303 0.00629 0.77972 1.00000
  Ac7 Ac 0.49697 0.99371 0.22028 1.00000
  Ac8 Ac 0.90178 0.30014 0.56487 1.00000
  Ac9 Ac 0.39768 0.30005 0.56473 1.00000
  Ac10 Ac 0.90805 0.34335 0.09900 1.00000
  Ac11 Ac 0.43405 0.34328 0.09910 1.00000
  Ac12 Ac 0.01275 0.02578 0.80431 1.00000
  Co1 Co 0.74602 0.99986 0.99994 1.00000
  Co2 Co 0.25398 0.00014 0.00006 1.00000
  Ir1 Ir 0.30166 0.60294 0.64383 1.00000
  Ir2 Ir 0.31308 0.62634 0.16317 1.00000
  Ir3 Ir 1.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.68692 0.37366 0.83683 1.00000
  Ir5 Ir 0.69834 0.39706 0.35617 1.00000
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