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Ce4Sn8Au

Alexandria ALEX

Alex-ID: agm006083166 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce4Sn8Au
Alex-ID
agm006083166
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
355.29
ų
Cell a
4.4379
Å
Cell b
4.5199
Å
Cell c
17.7126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sn8Au
Ce
4.00 · 30.8%
Sn
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.5334
eV/atom
Corrected total energy
-65.9697
eV
Raw total energy
-65.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
24.2315
Total magnetisation
3.0255
μB

Additional Information

Prototype ID

AB4C8_19_spg25

Decomposition

Ce3Sn7 CeSnAu

Computed at

2023-08-31 02:35:49.448250

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: agm006083166).

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 agm006083166
data_agm006083166
_cell_length_a     4.43786
_cell_length_b     4.51988
_cell_length_c     17.71262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.29049
_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 0.00000 0.08548 1.00000
  Ce2 Ce 0.00000 0.50000 0.61180 1.00000
  Ce3 Ce 0.50000 0.50000 0.39961 1.00000
  Ce4 Ce 0.50000 0.00000 0.89369 1.00000
  Sn1 Sn 0.00000 0.00000 0.47444 1.00000
  Sn2 Sn 0.00000 0.50000 0.92806 1.00000
  Sn3 Sn 0.50000 0.50000 0.04374 1.00000
  Sn4 Sn 0.50000 0.00000 0.58547 1.00000
  Sn5 Sn 0.00000 0.50000 0.22580 1.00000
  Sn6 Sn 0.00000 0.00000 0.75228 1.00000
  Sn7 Sn 0.50000 0.00000 0.22438 1.00000
  Sn8 Sn 0.50000 0.50000 0.75465 1.00000
  Au1 Au 0.00000 0.00000 0.32358 1.00000
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