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Ce2ZnAu

Alexandria ALEX

Alex-ID: agm003623935 · Space group: Imma (#74)

Basic Information

Formula
Ce2ZnAu
Alex-ID
agm003623935
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
180.34
ų
Cell a
6.3236
Å
Cell b
6.3240
Å
Cell c
6.3240
Å
α angle
61.15
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnAu
Ce
4.00 · 50.0%
Zn
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-35.9491
eV
Raw total energy
-35.9491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.9872
Total magnetisation
0.0681
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

CeZnAu Ce

Computed at

2022-04-29 20:40:52.217237

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: agm003623935).

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 agm003623935
data_agm003623935
_cell_length_a     6.32362
_cell_length_b     6.32401
_cell_length_c     6.32401
_cell_angle_alpha  61.15081
_cell_angle_beta   60.00203
_cell_angle_gamma  60.00203
_cell_volume       180.33711
_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 0.23736 0.26264 0.76264 1.00000
  Ce2 Ce 0.26264 0.73736 0.23736 1.00000
  Ce3 Ce 0.76264 0.73736 0.23736 1.00000
  Ce4 Ce 0.73736 0.26264 0.76264 1.00000
  Zn1 Zn 0.75000 0.22147 0.27853 1.00000
  Zn2 Zn 0.25000 0.77853 0.72147 1.00000
  Au1 Au 0.25000 0.23104 0.26896 1.00000
  Au2 Au 0.75000 0.76896 0.73104 1.00000
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