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CeSnAu17

Alexandria ALEX

Alex-ID: agm005759225 · Space group: R3m (#160)

Basic Information

Formula
CeSnAu17
Alex-ID
agm005759225
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
385.99
ų
Cell a
7.3463
Å
Cell b
7.3463
Å
Cell c
7.3463
Å
α angle
82.05
°
β angle
82.05
°
γ angle
82.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSnAu17
Ce
1.00 · 5.3%
Sn
1.00 · 5.3%
Au
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-67.3895
eV
Raw total energy
-67.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4552
Total magnetisation
-1.0292
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

CeAu6 SnAu Au

Computed at

2023-07-11 18:36:28.248134

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: agm005759225).

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 agm005759225
data_agm005759225
_cell_length_a     7.34630
_cell_length_b     7.34630
_cell_length_c     7.34630
_cell_angle_alpha  82.04741
_cell_angle_beta   82.04741
_cell_angle_gamma  82.04741
_cell_volume       385.99448
_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 0.32964 0.32964 0.32964 1.00000
  Sn1 Sn 0.62967 0.62967 0.62967 1.00000
  Au1 Au 0.30838 0.00341 0.69816 1.00000
  Au2 Au 0.69816 0.30838 0.00341 1.00000
  Au3 Au 0.00341 0.69816 0.30838 1.00000
  Au4 Au 0.30838 0.69816 0.00341 1.00000
  Au5 Au 0.00341 0.30838 0.69816 1.00000
  Au6 Au 0.69816 0.00341 0.30838 1.00000
  Au7 Au 0.36177 0.83419 0.36177 1.00000
  Au8 Au 0.36177 0.36177 0.83419 1.00000
  Au9 Au 0.83419 0.36177 0.36177 1.00000
  Au10 Au 0.65199 0.14591 0.65199 1.00000
  Au11 Au 0.65199 0.65199 0.14591 1.00000
  Au12 Au 0.14591 0.65199 0.65199 1.00000
  Au13 Au 0.01000 0.49496 0.01000 1.00000
  Au14 Au 0.01000 0.01000 0.49496 1.00000
  Au15 Au 0.49496 0.01000 0.01000 1.00000
  Au16 Au 0.89824 0.89824 0.89824 1.00000
  Au17 Au 0.10000 0.10000 0.10000 1.00000
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