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Ac8Co3RhI4

Alexandria ALEX

Alex-ID: agm004736610 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8Co3RhI4
Alex-ID
agm004736610
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
552.57
ų
Cell a
8.5894
Å
Cell b
9.9683
Å
Cell c
8.5898
Å
α angle
115.52
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3RhI4
Ac
8.00 · 50.0%
Co
3.00 · 18.8%
Rh
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7311
eV/atom
Corrected total energy
-79.4884
eV
Raw total energy
-79.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
3.5733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ac8Co3RhI4

Computed at

2023-02-03 15:47:17.454578

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: agm004736610).

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 agm004736610
data_agm004736610
_cell_length_a     8.58937
_cell_length_b     9.96835
_cell_length_c     8.58982
_cell_angle_alpha  115.51611
_cell_angle_beta   119.99826
_cell_angle_gamma  90.00000
_cell_volume       552.57107
_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 0.23128 0.68284 0.95307 1.00000
  Ac2 Ac 0.23066 0.68229 0.46132 1.00000
  Ac3 Ac 0.27264 0.31911 0.54529 1.00000
  Ac4 Ac 0.72178 0.68284 0.95307 1.00000
  Ac5 Ac 0.27822 0.31716 0.04693 1.00000
  Ac6 Ac 0.72736 0.68089 0.45471 1.00000
  Ac7 Ac 0.76934 0.31771 0.53868 1.00000
  Ac8 Ac 0.76872 0.31716 0.04693 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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