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Ac6CoIr2I3

Alexandria ALEX

Alex-ID: agm027348383 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CoIr2I3
Alex-ID
agm027348383
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.51
ų
Cell a
10.8907
Å
Cell b
10.8907
Å
Cell c
9.9942
Å
α angle
66.89
°
β angle
66.89
°
γ angle
23.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CoIr2I3
Ac
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.9152
eV/atom
Corrected total energy
-65.1290
eV
Raw total energy
-65.1290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
2.8341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac2CoI Ac8CoIr3I4

Computed at

2024-11-01 17:45:35.673752

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: agm027348383).

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 agm027348383
data_agm027348383
_cell_length_a     10.89067
_cell_length_b     10.89067
_cell_length_c     9.99416
_cell_angle_alpha  66.88572
_cell_angle_beta   66.88572
_cell_angle_gamma  23.06552
_cell_volume       425.50557
_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 0.35110 0.35110 0.61590 1.00000
  Ac2 Ac 0.68110 0.68110 0.95247 1.00000
  Ac3 Ac 0.64890 0.64890 0.38410 1.00000
  Ac4 Ac 0.01346 0.01346 0.29127 1.00000
  Ac5 Ac 0.98654 0.98654 0.70873 1.00000
  Ac6 Ac 0.31890 0.31890 0.04753 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.83428 0.83428 0.83188 1.00000
  Ir2 Ir 0.16572 0.16572 0.16812 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83307 0.83307 0.33413 1.00000
  I3 I 0.16693 0.16693 0.66587 1.00000
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