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Ac8LaRh6

Alexandria ALEX

Alex-ID: agm006059639 · Space group: R-3 (#148)

Basic Information

Formula
Ac8LaRh6
Alex-ID
agm006059639
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.73
ų
Cell a
7.5067
Å
Cell b
7.5067
Å
Cell c
10.9688
Å
α angle
69.99
°
β angle
69.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8LaRh6
Ac
8.00 · 53.3%
La
1.00 · 6.7%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.6037
eV/atom
Corrected total energy
-90.9595
eV
Raw total energy
-90.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_83_spg148

Decomposition

Ac8Rh5 LaRh

Computed at

2023-08-31 12:47:37.926231

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: agm006059639).

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 agm006059639
data_agm006059639
_cell_length_a     7.50670
_cell_length_b     7.50670
_cell_length_c     10.96883
_cell_angle_alpha  69.99006
_cell_angle_beta   69.99006
_cell_angle_gamma  60.00000
_cell_volume       491.73381
_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 0.77446 0.44294 0.67405 1.00000
  Ac2 Ac 0.89146 0.22554 0.32595 1.00000
  Ac3 Ac 0.55706 0.89146 0.32595 1.00000
  Ac4 Ac 0.33332 0.33332 0.00004 1.00000
  Ac5 Ac 0.66668 0.66668 0.99996 1.00000
  Ac6 Ac 0.44294 0.10854 0.67405 1.00000
  Ac7 Ac 0.10854 0.77446 0.67405 1.00000
  Ac8 Ac 0.22554 0.55706 0.32595 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.94094 0.61228 0.17719 1.00000
  Rh2 Rh 0.73041 0.05906 0.82281 1.00000
  Rh3 Rh 0.38772 0.73041 0.82281 1.00000
  Rh4 Rh 0.61228 0.26959 0.17719 1.00000
  Rh5 Rh 0.26959 0.94094 0.17719 1.00000
  Rh6 Rh 0.05906 0.38772 0.82281 1.00000
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