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CeZn2AgAu5

Alexandria ALEX

Alex-ID: agm005170986 · Space group: P4/mmm (#123)

Basic Information

Formula
CeZn2AgAu5
Alex-ID
agm005170986
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.35
ų
Cell a
4.8750
Å
Cell b
4.8750
Å
Cell c
7.7570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn2AgAu5
Ce
1.00 · 11.1%
Zn
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.1950
eV/atom
Corrected total energy
-29.4830
eV
Raw total energy
-29.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6636
Total magnetisation
0.8587
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ce(ZnAu2)2 AgAu

Computed at

2023-01-19 22:16:48.384094

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: agm005170986).

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 agm005170986
data_agm005170986
_cell_length_a     4.87504
_cell_length_b     4.87504
_cell_length_c     7.75703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.35387
_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 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.15389 1.00000
  Zn2 Zn 0.50000 0.50000 0.84611 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.24788 1.00000
  Au2 Au 0.50000 0.00000 0.24788 1.00000
  Au3 Au 0.00000 0.50000 0.75212 1.00000
  Au4 Au 0.50000 0.00000 0.75212 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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