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Ac6IrC2Cl3

Alexandria ALEX

Alex-ID: agm004617876 · Space group: C2/m (#12)

Basic Information

Formula
Ac6IrC2Cl3
Alex-ID
agm004617876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.61
ų
Cell a
4.1234
Å
Cell b
9.1433
Å
Cell c
9.8801
Å
α angle
108.96
°
β angle
102.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6IrC2Cl3
Ac
6.00 · 50.0%
Ir
1.00 · 8.3%
C
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.0826
eV/atom
Corrected total energy
-68.7118
eV
Raw total energy
-68.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
7.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac4C2Cl5 Ac2C2Cl Ac2IrCl Ac

Computed at

2022-06-26 17:26:45.881954

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: agm004617876).

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 agm004617876
data_agm004617876
_cell_length_a     4.12342
_cell_length_b     9.14332
_cell_length_c     9.88013
_cell_angle_alpha  108.95700
_cell_angle_beta   102.04455
_cell_angle_gamma  90.00000
_cell_volume       343.61281
_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 0.33880 0.87504 0.67760 1.00000
  Ac2 Ac 0.68107 0.55421 0.36214 1.00000
  Ac3 Ac 0.66120 0.12496 0.32240 1.00000
  Ac4 Ac 0.02098 0.24430 0.04196 1.00000
  Ac5 Ac 0.97902 0.75570 0.95804 1.00000
  Ac6 Ac 0.31893 0.44579 0.63786 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  C1 C 0.83109 0.66671 0.66218 1.00000
  C2 C 0.16891 0.33329 0.33782 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83295 0.17419 0.66589 1.00000
  Cl3 Cl 0.16705 0.82581 0.33411 1.00000
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