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La8Th6Rh

Alexandria ALEX

Alex-ID: agm071594428 · Space group: R-3 (#148)

Basic Information

Formula
La8Th6Rh
Alex-ID
agm071594428
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
507.15
ų
Cell a
8.2859
Å
Cell b
8.2859
Å
Cell c
8.2859
Å
α angle
73.06
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Th6Rh
La
8.00 · 53.3%
Th
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-91.7714
eV
Raw total energy
-91.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.7139
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

LaTh4 La ThRh

Computed at

2024-10-07 06:09:54.914853

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: agm071594428).

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 agm071594428
data_agm071594428
_cell_length_a     8.28589
_cell_length_b     8.28589
_cell_length_c     8.28589
_cell_angle_alpha  73.05865
_cell_angle_beta   73.05865
_cell_angle_gamma  73.05865
_cell_volume       507.14817
_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
  La1 La 0.25564 0.25564 0.25564 1.00000
  La2 La 0.74436 0.74436 0.74436 1.00000
  La3 La 0.87417 0.04225 0.34578 1.00000
  La4 La 0.34578 0.87417 0.04225 1.00000
  La5 La 0.04225 0.34578 0.87417 1.00000
  La6 La 0.12583 0.95775 0.65422 1.00000
  La7 La 0.65422 0.12583 0.95775 1.00000
  La8 La 0.95775 0.65422 0.12583 1.00000
  Th1 Th 0.18994 0.59460 0.47091 1.00000
  Th2 Th 0.47091 0.18994 0.59460 1.00000
  Th3 Th 0.59460 0.47091 0.18994 1.00000
  Th4 Th 0.81006 0.40540 0.52909 1.00000
  Th5 Th 0.52909 0.81006 0.40540 1.00000
  Th6 Th 0.40540 0.52909 0.81006 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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