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Ce6Tl2Sn

Alexandria ALEX

Alex-ID: agm005606830 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ce6Tl2Sn
Alex-ID
agm005606830
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
231.95
ų
Cell a
3.2001
Å
Cell b
9.1485
Å
Cell c
9.1485
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tl2Sn
Ce
6.00 · 66.7%
Tl
2.00 · 22.2%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.1811
eV/atom
Corrected total energy
-45.9687
eV
Raw total energy
-45.9687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.2636
Total magnetisation
4.6257
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Ce2Tl Ce3Sn CeTl

Computed at

2023-07-09 14:41:52.861143

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: agm005606830).

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 agm005606830
data_agm005606830
_cell_length_a     3.20014
_cell_length_b     9.14853
_cell_length_c     9.14851
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.95346
_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 0.32675 0.32675 1.00000
  Ce2 Ce 0.50000 0.67325 0.67325 1.00000
  Ce3 Ce 0.50000 0.00000 0.67325 1.00000
  Ce4 Ce 0.50000 0.67325 1.00000 1.00000
  Ce5 Ce 0.50000 0.32675 0.00000 1.00000
  Ce6 Ce 0.50000 1.00000 0.32675 1.00000
  Tl1 Tl 0.00000 0.33333 0.66667 1.00000
  Tl2 Tl 1.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
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