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CeTlSn

Alexandria ALEX

Alex-ID: agm005656878 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeTlSn
Alex-ID
agm005656878
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.07
ų
Cell a
4.6254
Å
Cell b
4.6254
Å
Cell c
8.7688
Å
α angle
105.29
°
β angle
105.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTlSn
Ce
2.00 · 33.3%
Tl
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.3803
eV/atom
Corrected total energy
-26.8880
eV
Raw total energy
-26.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.8380
Total magnetisation
1.4522
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ce2Sn3 CeTl3

Computed at

2023-06-18 11:24:21.681988

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: agm005656878).

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 agm005656878
data_agm005656878
_cell_length_a     4.62543
_cell_length_b     4.62543
_cell_length_c     8.76878
_cell_angle_alpha  105.29232
_cell_angle_beta   105.29239
_cell_angle_gamma  90.00000
_cell_volume       174.06636
_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 0.15291 0.15291 0.30582 1.00000
  Ce2 Ce 0.84709 0.84709 0.69418 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.65286 0.65285 0.30571 1.00000
  Sn2 Sn 0.34714 0.34715 0.69429 1.00000
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