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CeTlRh

Alexandria ALEX

Alex-ID: agm005674839 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CeTlRh
Alex-ID
agm005674839
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
411.60
ų
Cell a
3.8348
Å
Cell b
7.9516
Å
Cell c
13.4982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTlRh
Ce
6.00 · 33.3%
Tl
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.5309
eV/atom
Corrected total energy
-103.4650
eV
Raw total energy
-103.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.2585
Total magnetisation
2.2372
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Ce2TlRh2 Tl

Computed at

2023-06-18 09:38:35.419018

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: agm005674839).

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 agm005674839
data_agm005674839
_cell_length_a     3.83478
_cell_length_b     7.95162
_cell_length_c     13.49817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.59540
_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
  Ce1 Ce 0.00000 0.21767 0.95396 1.00000
  Ce2 Ce 0.00000 0.78233 0.04604 1.00000
  Ce3 Ce 0.00000 0.21767 0.54604 1.00000
  Ce4 Ce 0.00000 0.78233 0.45396 1.00000
  Ce5 Ce 0.00000 0.16057 0.25000 1.00000
  Ce6 Ce 0.00000 0.83943 0.75000 1.00000
  Tl1 Tl 0.50000 0.43667 0.11416 1.00000
  Tl2 Tl 0.50000 0.56333 0.88584 1.00000
  Tl3 Tl 0.50000 0.43667 0.38584 1.00000
  Tl4 Tl 0.50000 0.56333 0.61416 1.00000
  Tl5 Tl 0.50000 0.81734 0.25000 1.00000
  Tl6 Tl 0.50000 0.18266 0.75000 1.00000
  Rh1 Rh 0.50000 0.07454 0.09856 1.00000
  Rh2 Rh 0.50000 0.92546 0.90144 1.00000
  Rh3 Rh 0.50000 0.07454 0.40144 1.00000
  Rh4 Rh 0.50000 0.92546 0.59856 1.00000
  Rh5 Rh 0.00000 0.55941 0.25000 1.00000
  Rh6 Rh 0.00000 0.44059 0.75000 1.00000
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