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Ce2TlSn5

Alexandria ALEX

Alex-ID: agm047130356 · Space group: Pbam (#55)

Basic Information

Formula
Ce2TlSn5
Alex-ID
agm047130356
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
424.86
ų
Cell a
4.7654
Å
Cell b
6.6733
Å
Cell c
13.3598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlSn5
Ce
4.00 · 25.0%
Tl
2.00 · 12.5%
Sn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.4974
eV/atom
Corrected total energy
-76.4554
eV
Raw total energy
-76.4554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.4656
Total magnetisation
2.9403
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ce2Sn5 Tl

Computed at

2024-11-01 08:25:26.358193

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: agm047130356).

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 agm047130356
data_agm047130356
_cell_length_a     4.76545
_cell_length_b     6.67331
_cell_length_c     13.35979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.85907
_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 0.50000 0.25857 0.87195 1.00000
  Ce2 Ce 0.50000 0.74143 0.12805 1.00000
  Ce3 Ce 0.50000 0.24143 0.37195 1.00000
  Ce4 Ce 0.50000 0.75857 0.62805 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.25569 0.62367 1.00000
  Sn2 Sn 0.50000 0.74431 0.37633 1.00000
  Sn3 Sn 0.50000 0.75569 0.87633 1.00000
  Sn4 Sn 0.50000 0.24431 0.12367 1.00000
  Sn5 Sn 0.00000 0.99099 0.25093 1.00000
  Sn6 Sn 0.00000 0.00901 0.74907 1.00000
  Sn7 Sn 0.00000 0.49099 0.24907 1.00000
  Sn8 Sn 0.00000 0.50901 0.75093 1.00000
  Sn9 Sn 0.00000 0.50000 0.00000 1.00000
  Sn10 Sn 0.00000 0.00000 0.50000 1.00000
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