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Ce6Al2Sn

Alexandria ALEX

Alex-ID: agm005607045 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce6Al2Sn
Alex-ID
agm005607045
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.55
ų
Cell a
3.0276
Å
Cell b
8.9823
Å
Cell c
8.9823
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Al2Sn
Ce
6.00 · 66.7%
Al
2.00 · 22.2%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.2557
eV/atom
Corrected total energy
-49.3985
eV
Raw total energy
-49.3985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.0297
Total magnetisation
1.9916
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

Ce3Sn CeAl2 Ce

Computed at

2023-07-06 10:12:38.439761

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: agm005607045).

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 agm005607045
data_agm005607045
_cell_length_a     3.02764
_cell_length_b     8.98232
_cell_length_c     8.98232
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       211.54941
_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 0.34509 0.34509 1.00000
  Ce2 Ce 0.50000 0.65491 0.65491 1.00000
  Ce3 Ce 0.50000 1.00000 0.65491 1.00000
  Ce4 Ce 0.50000 0.65491 1.00000 1.00000
  Ce5 Ce 0.50000 0.34509 1.00000 1.00000
  Ce6 Ce 0.50000 0.00000 0.34509 1.00000
  Al1 Al 0.00000 0.33333 0.66667 1.00000
  Al2 Al 1.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
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