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Ce8AlAu2

Alexandria ALEX

Alex-ID: agm005990911 · Space group: Immm (#71)

Basic Information

Formula
Ce8AlAu2
Alex-ID
agm005990911
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.00
ų
Cell a
5.0443
Å
Cell b
7.3193
Å
Cell c
9.0014
Å
α angle
113.99
°
β angle
106.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AlAu2
Ce
8.00 · 72.7%
Al
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-60.1558
eV
Raw total energy
-60.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
34.1129
Total magnetisation
5.5190
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Ce2Al3Au Ce CeAu

Computed at

2023-09-24 19:53:52

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: agm005990911).

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 agm005990911
data_agm005990911
_cell_length_a     5.04431
_cell_length_b     7.31926
_cell_length_c     9.00145
_cell_angle_alpha  113.98830
_cell_angle_beta   106.27181
_cell_angle_gamma  90.00000
_cell_volume       289.00282
_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 0.66016 0.89980 0.32032 1.00000
  Ce2 Ce 0.33985 0.57950 0.67971 1.00000
  Ce3 Ce 0.12693 0.12694 0.25385 1.00000
  Ce4 Ce 0.99998 0.26950 0.99997 1.00000
  Ce5 Ce 0.87307 0.87306 0.74615 1.00000
  Ce6 Ce 0.66015 0.42050 0.32029 1.00000
  Ce7 Ce 0.33984 0.10020 0.67968 1.00000
  Ce8 Ce 0.00002 0.73050 0.00003 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.17777 0.67777 0.35554 1.00000
  Au2 Au 0.82223 0.32223 0.64446 1.00000
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