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Sr2CeAu6

Alexandria ALEX

Alex-ID: agm012129092 · Space group: R-3m (#166)

Basic Information

Formula
Sr2CeAu6
Alex-ID
agm012129092
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.86
ų
Cell a
6.1260
Å
Cell b
6.1260
Å
Cell c
6.1260
Å
α angle
85.48
°
β angle
85.48
°
γ angle
85.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeAu6
Sr
2.00 · 22.2%
Ce
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6834
eV/atom
Corrected total energy
-35.1275
eV
Raw total energy
-35.1275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.2927
Total magnetisation
1.3152
μB

Additional Information

Prototype ID

AB2C6_2275_spg2

Decomposition

CeAu2 SrAu2

Computed at

2024-08-04 21:28:03.452206

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: agm012129092).

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 agm012129092
data_agm012129092
_cell_length_a     6.12598
_cell_length_b     6.12598
_cell_length_c     6.12598
_cell_angle_alpha  85.48051
_cell_angle_beta   85.48051
_cell_angle_gamma  85.48051
_cell_volume       227.85623
_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
  Sr1 Sr 0.66607 0.66607 0.66607 1.00000
  Sr2 Sr 0.33393 0.33393 0.33393 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16573 0.50000 0.83427 1.00000
  Au2 Au 0.83427 0.16573 0.50000 1.00000
  Au3 Au 0.83427 0.50000 0.16573 1.00000
  Au4 Au 0.50000 0.16573 0.83427 1.00000
  Au5 Au 0.16573 0.83427 0.50000 1.00000
  Au6 Au 0.50000 0.83427 0.16573 1.00000
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