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La3Tl2Rh7

Alexandria ALEX

Alex-ID: agm024388289 · Space group: R-3m (#166)

Basic Information

Formula
La3Tl2Rh7
Alex-ID
agm024388289
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.94
ų
Cell a
9.2669
Å
Cell b
9.2669
Å
Cell c
9.2669
Å
α angle
35.51
°
β angle
35.51
°
γ angle
35.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tl2Rh7
La
3.00 · 25.0%
Tl
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.4583
eV/atom
Corrected total energy
-76.4749
eV
Raw total energy
-76.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2134
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

LaRh3 LaRh2 Tl

Computed at

2025-05-17 10:38:36

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: agm024388289).

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 agm024388289
data_agm024388289
_cell_length_a     9.26686
_cell_length_b     9.26686
_cell_length_c     9.26686
_cell_angle_alpha  35.51032
_cell_angle_beta   35.51032
_cell_angle_gamma  35.51032
_cell_volume       239.93833
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.13871 0.13871 0.13871 1.00000
  La3 La 0.86129 0.86129 0.86129 1.00000
  Tl1 Tl 0.33420 0.33420 0.33420 1.00000
  Tl2 Tl 0.66580 0.66580 0.66580 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08385 0.58863 0.58863 1.00000
  Rh3 Rh 0.58863 0.58863 0.08385 1.00000
  Rh4 Rh 0.58863 0.08385 0.58863 1.00000
  Rh5 Rh 0.91615 0.41137 0.41137 1.00000
  Rh6 Rh 0.41137 0.91615 0.41137 1.00000
  Rh7 Rh 0.41137 0.41137 0.91615 1.00000
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