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La2TbRh9

Alexandria ALEX

Alex-ID: agm003540331 · Space group: R-3m (#166)

Basic Information

Formula
La2TbRh9
Alex-ID
agm003540331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.39
ų
Cell a
5.3032
Å
Cell b
5.3032
Å
Cell c
9.4749
Å
α angle
73.75
°
β angle
73.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbRh9
La
2.00 · 16.7%
Tb
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-86.9165
eV
Raw total energy
-86.9165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

LaRh3 LaTb2Rh9

Computed at

2022-03-19 03:38:17.825152

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: agm003540331).

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 agm003540331
data_agm003540331
_cell_length_a     5.30316
_cell_length_b     5.30316
_cell_length_c     9.47488
_cell_angle_alpha  73.74854
_cell_angle_beta   73.74854
_cell_angle_gamma  60.00000
_cell_volume       218.38587
_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 0.86156 0.86156 0.41530 1.00000
  La2 La 0.13844 0.13844 0.58470 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66732 0.66732 0.99804 1.00000
  Rh2 Rh 0.33268 0.33268 0.00196 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.42016 0.42016 0.24096 1.00000
  Rh5 Rh 0.91871 0.42016 0.24096 1.00000
  Rh6 Rh 0.42016 0.91871 0.24096 1.00000
  Rh7 Rh 0.57984 0.57984 0.75904 1.00000
  Rh8 Rh 0.57984 0.08129 0.75904 1.00000
  Rh9 Rh 0.08129 0.57984 0.75904 1.00000
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