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Ce5(AgAu6)2

Alexandria ALEX

Alex-ID: agm005684749 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(AgAu6)2
Alex-ID
agm005684749
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.78
ų
Cell a
7.2620
Å
Cell b
7.4827
Å
Cell c
8.6923
Å
α angle
64.51
°
β angle
87.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(AgAu6)2
Ce
5.00 · 26.3%
Ag
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.4681
eV/atom
Corrected total energy
-83.5939
eV
Raw total energy
-83.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
36.6195
Total magnetisation
4.7346
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CeAu2 CeAu3 Ag

Computed at

2023-06-23 03:56:29.914863

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: agm005684749).

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 agm005684749
data_agm005684749
_cell_length_a     7.26202
_cell_length_b     7.48273
_cell_length_c     8.69233
_cell_angle_alpha  64.50569
_cell_angle_beta   87.34373
_cell_angle_gamma  90.00001
_cell_volume       425.78439
_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 0.57112 0.75335 0.49330 1.00000
  Ce2 Ce 0.03942 0.68912 0.62176 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.96058 0.31088 0.37824 1.00000
  Ce5 Ce 0.42888 0.24665 0.50670 1.00000
  Ag1 Ag 1.00000 0.71404 0.00000 1.00000
  Ag2 Ag 0.00000 0.28596 1.00000 1.00000
  Au1 Au 0.09587 0.11812 0.76376 1.00000
  Au2 Au 0.75275 0.34560 0.68789 1.00000
  Au3 Au 0.75275 0.96651 0.68789 1.00000
  Au4 Au 0.35157 0.40870 0.78405 1.00000
  Au5 Au 0.35157 0.80725 0.78405 1.00000
  Au6 Au 0.68930 0.55255 0.89489 1.00000
  Au7 Au 0.31070 0.44745 0.10511 1.00000
  Au8 Au 0.64843 0.59130 0.21595 1.00000
  Au9 Au 0.64843 0.19275 0.21595 1.00000
  Au10 Au 0.24725 0.65440 0.31211 1.00000
  Au11 Au 0.24725 0.03349 0.31211 1.00000
  Au12 Au 0.90413 0.88188 0.23624 1.00000
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