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Ac6CdIr2I3

Alexandria ALEX

Alex-ID: agm004635003 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CdIr2I3
Alex-ID
agm004635003
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.71
ų
Cell a
7.8394
Å
Cell b
7.8394
Å
Cell c
9.0438
Å
α angle
98.35
°
β angle
98.35
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CdIr2I3
Ac
6.00 · 50.0%
Cd
1.00 · 8.3%
Ir
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.9028
eV/atom
Corrected total energy
-58.7804
eV
Raw total energy
-58.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

AcCd Ac2IrI Ac3IrI3 Ac

Computed at

2022-06-26 19:45:25.838729

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: agm004635003).

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 agm004635003
data_agm004635003
_cell_length_a     7.83935
_cell_length_b     7.83935
_cell_length_c     9.04379
_cell_angle_alpha  98.35384
_cell_angle_beta   98.35384
_cell_angle_gamma  119.97118
_cell_volume       460.71318
_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 0.93635 0.57205 0.80981 1.00000
  Ac2 Ac 0.69931 0.69931 0.18941 1.00000
  Ac3 Ac 0.06365 0.42795 0.19019 1.00000
  Ac4 Ac 0.57205 0.93635 0.80981 1.00000
  Ac5 Ac 0.30069 0.30069 0.81059 1.00000
  Ac6 Ac 0.42795 0.06365 0.19019 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33310 0.66690 0.00000 1.00000
  Ir2 Ir 0.66690 0.33310 0.00000 1.00000
  I1 I 0.16218 0.83782 0.50000 1.00000
  I2 I 0.83782 0.16218 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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