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AcRhI6

Alexandria ALEX

Alex-ID: agm003768655 · Space group: R-3 (#148)

Basic Information

Formula
AcRhI6
Alex-ID
agm003768655
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
320.93
ų
Cell a
7.3637
Å
Cell b
7.3626
Å
Cell c
8.0508
Å
α angle
62.78
°
β angle
62.77
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcRhI6
Ac
1.00 · 12.5%
Rh
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-0.7544
eV/atom
Corrected total energy
-26.7962
eV
Raw total energy
-26.7962
eV

Electronic Structure

Indirect band gap
0.8549
eV
Direct band gap
0.9286
eV
DOS at Fermi level
-0.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

RhI3 AcI3

Computed at

2022-04-20 06:12:38.396129

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: agm003768655).

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 agm003768655
data_agm003768655
_cell_length_a     7.36375
_cell_length_b     7.36261
_cell_length_c     8.05084
_cell_angle_alpha  62.78020
_cell_angle_beta   62.77273
_cell_angle_gamma  59.98628
_cell_volume       320.93183
_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 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.04705 0.39159 0.77235 1.00000
  I2 I 0.78907 0.04700 0.77243 1.00000
  I3 I 0.60831 0.21101 0.22761 1.00000
  I4 I 0.21093 0.95300 0.22757 1.00000
  I5 I 0.95295 0.60841 0.22765 1.00000
  I6 I 0.39169 0.78899 0.77239 1.00000
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