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Ce3Al3Au8

Alexandria ALEX

Alex-ID: agm005688358 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Al3Au8
Alex-ID
agm005688358
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.98
ų
Cell a
4.6562
Å
Cell b
8.6363
Å
Cell c
8.5227
Å
α angle
63.63
°
β angle
74.15
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al3Au8
Ce
3.00 · 21.4%
Al
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6506
eV/atom
Corrected total energy
-64.3662
eV
Raw total energy
-64.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.4775
Total magnetisation
2.4211
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ce3Al3Au8

Computed at

2023-06-29 10:15:27.727549

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: agm005688358).

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 agm005688358
data_agm005688358
_cell_length_a     4.65621
_cell_length_b     8.63634
_cell_length_c     8.52272
_cell_angle_alpha  63.63056
_cell_angle_beta   74.14732
_cell_angle_gamma  74.36128
_cell_volume       290.98014
_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 0.29276 0.72939 0.68508 1.00000
  Ce2 Ce 0.70724 0.27061 0.31492 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66759 0.67021 0.99461 1.00000
  Al3 Al 0.33241 0.32979 0.00539 1.00000
  Au1 Au 0.12907 0.16285 0.57900 1.00000
  Au2 Au 0.87093 0.83715 0.42100 1.00000
  Au3 Au 0.85698 0.43354 0.85250 1.00000
  Au4 Au 0.14302 0.56646 0.14750 1.00000
  Au5 Au 0.50915 0.65973 0.32197 1.00000
  Au6 Au 0.49085 0.34027 0.67803 1.00000
  Au7 Au 0.35340 0.03355 0.25966 1.00000
  Au8 Au 0.64660 0.96645 0.74034 1.00000
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