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Ce3Al7Au4

Alexandria ALEX

Alex-ID: agm005702528 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Al7Au4
Alex-ID
agm005702528
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.21
ų
Cell a
4.3946
Å
Cell b
8.4012
Å
Cell c
8.5288
Å
α angle
70.36
°
β angle
75.07
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al7Au4
Ce
3.00 · 21.4%
Al
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6162
eV/atom
Corrected total energy
-65.7574
eV
Raw total energy
-65.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
16.9641
Total magnetisation
1.8066
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ce2Al5Au3 Ce2Al3Au

Computed at

2023-06-29 16:07:05.147480

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: agm005702528).

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 agm005702528
data_agm005702528
_cell_length_a     4.39458
_cell_length_b     8.40124
_cell_length_c     8.52878
_cell_angle_alpha  70.36421
_cell_angle_beta   75.07038
_cell_angle_gamma  74.83832
_cell_volume       281.21332
_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 0.31342 0.18941 0.18374 1.00000
  Ce2 Ce 0.68658 0.81059 0.81626 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32573 0.81495 0.53359 1.00000
  Al2 Al 0.50025 0.20767 0.79183 1.00000
  Al3 Al 0.84781 0.37775 0.92663 1.00000
  Al4 Al 0.67427 0.18505 0.46641 1.00000
  Al5 Al 0.15219 0.62225 0.07337 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.49975 0.79233 0.20817 1.00000
  Au1 Au 0.65486 0.47143 0.21884 1.00000
  Au2 Au 0.34514 0.52857 0.78116 1.00000
  Au3 Au 0.87013 0.90492 0.35482 1.00000
  Au4 Au 0.12987 0.09508 0.64518 1.00000
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