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LaTlRh

Alexandria ALEX

Alex-ID: agm005642722 · Space group: Pmma (#51)

Basic Information

Formula
LaTlRh
Alex-ID
agm005642722
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
438.31
ų
Cell a
4.0191
Å
Cell b
8.0217
Å
Cell c
13.5952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTlRh
La
6.00 · 33.3%
Tl
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-98.2947
eV
Raw total energy
-98.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8580
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

LaTlRh

Computed at

2023-06-18 08:58:28.963833

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: agm005642722).

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 agm005642722
data_agm005642722
_cell_length_a     4.01910
_cell_length_b     8.02173
_cell_length_c     13.59516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.31024
_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 0.22293 0.95558 1.00000
  La2 La 0.00000 0.77707 0.04442 1.00000
  La3 La 0.00000 0.22293 0.54442 1.00000
  La4 La 0.00000 0.77707 0.45558 1.00000
  La5 La 0.00000 0.15267 0.25000 1.00000
  La6 La 0.00000 0.84733 0.75000 1.00000
  Tl1 Tl 0.50000 0.43314 0.11987 1.00000
  Tl2 Tl 0.50000 0.56686 0.88013 1.00000
  Tl3 Tl 0.50000 0.43314 0.38013 1.00000
  Tl4 Tl 0.50000 0.56686 0.61987 1.00000
  Tl5 Tl 0.50000 0.81059 0.25000 1.00000
  Tl6 Tl 0.50000 0.18941 0.75000 1.00000
  Rh1 Rh 0.50000 0.06834 0.09663 1.00000
  Rh2 Rh 0.50000 0.93166 0.90337 1.00000
  Rh3 Rh 0.50000 0.06834 0.40337 1.00000
  Rh4 Rh 0.50000 0.93166 0.59663 1.00000
  Rh5 Rh 0.00000 0.56211 0.25000 1.00000
  Rh6 Rh 0.00000 0.43789 0.75000 1.00000
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