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Ac6CdRh2I3

Alexandria ALEX

Alex-ID: agm004635014 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CdRh2I3
Alex-ID
agm004635014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.47
ų
Cell a
7.8203
Å
Cell b
7.8203
Å
Cell c
9.0409
Å
α angle
98.34
°
β angle
98.34
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CdRh2I3
Ac
6.00 · 50.0%
Cd
1.00 · 8.3%
Rh
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.8622
eV/atom
Corrected total energy
-55.2737
eV
Raw total energy
-55.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

AcCd Ac2RhI AcI3 Ac

Computed at

2022-06-28 23:32:49.517289

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: agm004635014).

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 agm004635014
data_agm004635014
_cell_length_a     7.82031
_cell_length_b     7.82031
_cell_length_c     9.04095
_cell_angle_alpha  98.33604
_cell_angle_beta   98.33604
_cell_angle_gamma  119.96227
_cell_volume       458.46944
_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 0.93608 0.57320 0.80910 1.00000
  Ac2 Ac 0.70089 0.70089 0.19002 1.00000
  Ac3 Ac 0.06392 0.42680 0.19090 1.00000
  Ac4 Ac 0.57320 0.93608 0.80910 1.00000
  Ac5 Ac 0.29911 0.29911 0.80998 1.00000
  Ac6 Ac 0.42680 0.06392 0.19090 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33297 0.66703 0.00000 1.00000
  Rh2 Rh 0.66703 0.33297 0.00000 1.00000
  I1 I 0.16211 0.83789 0.50000 1.00000
  I2 I 0.83789 0.16211 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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