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CeAlZnAu6

Alexandria ALEX

Alex-ID: agm005073764 · Space group: Imma (#74)

Basic Information

Formula
CeAlZnAu6
Alex-ID
agm005073764
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.34
ų
Cell a
7.4372
Å
Cell b
9.0933
Å
Cell c
8.0203
Å
α angle
124.53
°
β angle
117.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlZnAu6
Ce
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-65.9897
eV
Raw total energy
-65.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
17.7640
Total magnetisation
2.1245
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

ZnAu3 CeAu6 Ce(ZnAu2)2 Ce2(AlAu3)3

Computed at

2022-08-06 07:43:00.634504

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: agm005073764).

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 agm005073764
data_agm005073764
_cell_length_a     7.43723
_cell_length_b     9.09329
_cell_length_c     8.02030
_cell_angle_alpha  124.53377
_cell_angle_beta   117.62292
_cell_angle_gamma  90.00000
_cell_volume       369.33763
_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 0.71451 0.46451 0.42901 1.00000
  Ce2 Ce 0.28549 0.53549 0.57099 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.58874 0.83874 0.17747 1.00000
  Au2 Au 0.98407 0.23407 0.96813 1.00000
  Au3 Au 0.92827 0.13929 0.25422 1.00000
  Au4 Au 0.32595 0.61493 0.25422 1.00000
  Au5 Au 0.32595 0.13929 0.25422 1.00000
  Au6 Au 0.92827 0.61493 0.25422 1.00000
  Au7 Au 0.41126 0.16126 0.82253 1.00000
  Au8 Au 0.01593 0.76593 0.03187 1.00000
  Au9 Au 0.07173 0.86071 0.74578 1.00000
  Au10 Au 0.67405 0.38507 0.74578 1.00000
  Au11 Au 0.67405 0.86071 0.74578 1.00000
  Au12 Au 0.07173 0.38507 0.74578 1.00000
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