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CeZnAu11

Alexandria ALEX

Alex-ID: agm005701005 · Space group: C2/m (#12)

Basic Information

Formula
CeZnAu11
Alex-ID
agm005701005
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.85
ų
Cell a
5.5633
Å
Cell b
7.2577
Å
Cell c
7.2658
Å
α angle
82.08
°
β angle
67.49
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnAu11
Ce
1.00 · 7.7%
Zn
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2122
eV/atom
Corrected total energy
-46.0216
eV
Raw total energy
-46.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.6136
Total magnetisation
0.9509
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

ZnAu3 CeAu6 Au

Computed at

2023-06-29 16:44:07.133033

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: agm005701005).

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 agm005701005
data_agm005701005
_cell_length_a     5.56328
_cell_length_b     7.25774
_cell_length_c     7.26579
_cell_angle_alpha  82.07930
_cell_angle_beta   67.49024
_cell_angle_gamma  68.90306
_cell_volume       252.85338
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30137 0.21892 0.21085 1.00000
  Au2 Au 0.69863 0.78108 0.78915 1.00000
  Au3 Au 0.48778 0.78108 0.21085 1.00000
  Au4 Au 0.51222 0.21892 0.78915 1.00000
  Au5 Au 0.34358 0.65108 0.65881 1.00000
  Au6 Au 0.65642 0.34892 0.34119 1.00000
  Au7 Au 0.99762 0.34892 0.65881 1.00000
  Au8 Au 0.00238 0.65108 0.34119 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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