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Ce2SmAu6

Alexandria ALEX

Alex-ID: agm014124257 · Space group: R-3m (#166)

Basic Information

Formula
Ce2SmAu6
Alex-ID
agm014124257
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.75
ų
Cell a
5.9039
Å
Cell b
5.9039
Å
Cell c
5.9039
Å
α angle
89.38
°
β angle
89.38
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmAu6
Ce
2.00 · 22.2%
Sm
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.7035
eV/atom
Corrected total energy
-42.5868
eV
Raw total energy
-42.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4318
Total magnetisation
1.8247
μB

Additional Information

Prototype ID

AB2C6_4824_spg10

Decomposition

SmAu2 CeAu2

Computed at

2024-08-24 23:43:43.867893

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: agm014124257).

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 agm014124257
data_agm014124257
_cell_length_a     5.90385
_cell_length_b     5.90385
_cell_length_c     5.90385
_cell_angle_alpha  89.38255
_cell_angle_beta   89.38255
_cell_angle_gamma  89.38255
_cell_volume       205.74602
_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 0.66333 0.66333 0.66333 1.00000
  Ce2 Ce 0.33667 0.33667 0.33667 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16623 0.50000 0.83377 1.00000
  Au2 Au 0.83377 0.16623 0.50000 1.00000
  Au3 Au 0.83377 0.50000 0.16623 1.00000
  Au4 Au 0.50000 0.16623 0.83377 1.00000
  Au5 Au 0.16623 0.83377 0.50000 1.00000
  Au6 Au 0.50000 0.83377 0.16623 1.00000
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