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Ac8La6Rh

Alexandria ALEX

Alex-ID: agm073000366 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac8La6Rh
Alex-ID
agm073000366
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
610.56
ų
Cell a
8.8326
Å
Cell b
8.8326
Å
Cell c
8.8326
Å
α angle
72.59
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8La6Rh
Ac
8.00 · 53.3%
La
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.0578
eV/atom
Corrected total energy
-70.6509
eV
Raw total energy
-70.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.6817
Total magnetisation
-0.0075
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

AcLa11 La7Rh3 Ac

Computed at

2024-10-07 05:58:28.568082

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: agm073000366).

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 agm073000366
data_agm073000366
_cell_length_a     8.83264
_cell_length_b     8.83264
_cell_length_c     8.83264
_cell_angle_alpha  72.59419
_cell_angle_beta   72.59419
_cell_angle_gamma  72.59419
_cell_volume       610.56287
_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 0.25746 0.25746 0.25746 1.00000
  Ac2 Ac 0.74254 0.74254 0.74254 1.00000
  Ac3 Ac 0.88150 0.04202 0.33532 1.00000
  Ac4 Ac 0.33532 0.88150 0.04202 1.00000
  Ac5 Ac 0.04202 0.33532 0.88150 1.00000
  Ac6 Ac 0.11850 0.95798 0.66468 1.00000
  Ac7 Ac 0.66468 0.11850 0.95798 1.00000
  Ac8 Ac 0.95798 0.66468 0.11850 1.00000
  La1 La 0.18973 0.59459 0.47324 1.00000
  La2 La 0.47324 0.18973 0.59459 1.00000
  La3 La 0.59459 0.47324 0.18973 1.00000
  La4 La 0.81027 0.40541 0.52676 1.00000
  La5 La 0.52676 0.81027 0.40541 1.00000
  La6 La 0.40541 0.52676 0.81027 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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