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CeTlIn

Alexandria ALEX

Alex-ID: agm005646126 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeTlIn
Alex-ID
agm005646126
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
168.23
ų
Cell a
5.4158
Å
Cell b
6.6479
Å
Cell c
5.4004
Å
α angle
90.00
°
β angle
120.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTlIn
Ce
2.00 · 33.3%
Tl
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.2454
eV/atom
Corrected total energy
-23.6118
eV
Raw total energy
-23.6118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.4177
Total magnetisation
2.0815
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

CeTl3 CeIn3 CeIn

Computed at

2023-06-17 16:35:05.695752

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: agm005646126).

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 agm005646126
data_agm005646126
_cell_length_a     5.41575
_cell_length_b     6.64795
_cell_length_c     5.40044
_cell_angle_alpha  90.00000
_cell_angle_beta   120.09384
_cell_angle_gamma  90.00000
_cell_volume       168.22666
_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 0.66651 0.75000 0.83303 1.00000
  Ce2 Ce 0.33349 0.25000 0.16697 1.00000
  Tl1 Tl 0.33265 0.75000 0.16529 1.00000
  Tl2 Tl 0.66735 0.25000 0.83471 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
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