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Ce(TaSn)6

Alexandria ALEX

Alex-ID: agm024489182 · Space group: Immm (#71)

Basic Information

Formula
Ce(TaSn)6
Alex-ID
agm024489182
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.76
ų
Cell a
7.5301
Å
Cell b
7.5301
Å
Cell c
7.5301
Å
α angle
134.73
°
β angle
100.51
°
γ angle
96.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TaSn)6
Ce
1.00 · 7.7%
Ta
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-103.4682
eV
Raw total energy
-103.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.0621
Total magnetisation
0.5868
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

Ce(TaSn)6

Computed at

2024-12-30 03:32:59

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: agm024489182).

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 agm024489182
data_agm024489182
_cell_length_a     7.53013
_cell_length_b     7.53013
_cell_length_c     7.53013
_cell_angle_alpha  134.72786
_cell_angle_beta   100.50945
_cell_angle_gamma  96.53800
_cell_volume       279.75639
_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 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.00000 1.00000
  Ta5 Ta 0.74894 0.00000 0.74894 1.00000
  Ta6 Ta 0.25106 0.00000 0.25106 1.00000
  Sn1 Sn 0.66613 0.16613 0.50000 1.00000
  Sn2 Sn 0.33387 0.83387 0.50000 1.00000
  Sn3 Sn 0.33929 0.50000 0.83929 1.00000
  Sn4 Sn 0.66071 0.50000 0.16071 1.00000
  Sn5 Sn 0.16556 0.16556 0.00000 1.00000
  Sn6 Sn 0.83444 0.83444 0.00000 1.00000
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