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Ce3Th(SnAu2)4

Alexandria ALEX

Alex-ID: agm047711037 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Th(SnAu2)4
Alex-ID
agm047711037
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.84
ų
Cell a
16.8355
Å
Cell b
16.8355
Å
Cell c
16.8355
Å
α angle
17.29
°
β angle
17.29
°
γ angle
17.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th(SnAu2)4
Ce
3.00 · 18.8%
Th
1.00 · 6.3%
Sn
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6628
eV/atom
Corrected total energy
-78.0587
eV
Raw total energy
-78.0587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
15.8637
Total magnetisation
1.8735
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

Ce3Th(SnAu2)4

Computed at

2024-12-24 23:01:58

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: agm047711037).

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 agm047711037
data_agm047711037
_cell_length_a     16.83553
_cell_length_b     16.83553
_cell_length_c     16.83553
_cell_angle_alpha  17.29101
_cell_angle_beta   17.29101
_cell_angle_gamma  17.29101
_cell_volume       367.84475
_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 0.74956 0.74956 0.74956 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.25044 0.25044 0.25044 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.62523 0.62523 0.62523 1.00000
  Sn2 Sn 0.37477 0.37477 0.37477 1.00000
  Sn3 Sn 0.87607 0.87607 0.87607 1.00000
  Sn4 Sn 0.12393 0.12393 0.12393 1.00000
  Au1 Au 0.93800 0.93800 0.93800 1.00000
  Au2 Au 0.68746 0.68746 0.68746 1.00000
  Au3 Au 0.18773 0.18773 0.18773 1.00000
  Au4 Au 0.43758 0.43758 0.43758 1.00000
  Au5 Au 0.56242 0.56242 0.56242 1.00000
  Au6 Au 0.31254 0.31254 0.31254 1.00000
  Au7 Au 0.81227 0.81227 0.81227 1.00000
  Au8 Au 0.06200 0.06200 0.06200 1.00000
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