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Ac2CeSn5

Alexandria ALEX

Alex-ID: agm003470102 · Space group: I4mm (#107)

Basic Information

Formula
Ac2CeSn5
Alex-ID
agm003470102
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
244.84
ų
Cell a
7.5473
Å
Cell b
7.5456
Å
Cell c
6.8534
Å
α angle
123.42
°
β angle
123.43
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeSn5
Ac
2.00 · 25.0%
Ce
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.5672
eV/atom
Corrected total energy
-38.7022
eV
Raw total energy
-38.7022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.0104
Total magnetisation
1.0621
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Ce3Sn7 Ac3Sn4

Computed at

2022-05-02 21:19:01.707751

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: agm003470102).

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 agm003470102
data_agm003470102
_cell_length_a     7.54734
_cell_length_b     7.54556
_cell_length_c     6.85336
_cell_angle_alpha  123.41986
_cell_angle_beta   123.42910
_cell_angle_gamma  89.96429
_cell_volume       244.83864
_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
  Ac1 Ac 0.23888 0.73887 0.47775 1.00000
  Ac2 Ac 0.73887 0.23888 0.47776 1.00000
  Ce1 Ce 0.13357 0.13357 0.26713 1.00000
  Sn1 Sn 0.69098 0.27025 0.96123 1.00000
  Sn2 Sn 0.27069 0.27068 0.96093 1.00000
  Sn3 Sn 0.69024 0.69024 0.96093 1.00000
  Sn4 Sn 0.27024 0.69098 0.96121 1.00000
  Sn5 Sn 0.74353 0.74353 0.48706 1.00000
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