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CeBeZn2Au5

Alexandria ALEX

Alex-ID: agm005178537 · Space group: Immm (#71)

Basic Information

Formula
CeBeZn2Au5
Alex-ID
agm005178537
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.19
ų
Cell a
4.5098
Å
Cell b
6.1432
Å
Cell c
7.5069
Å
α angle
114.15
°
β angle
107.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBeZn2Au5
Ce
1.00 · 11.1%
Be
1.00 · 11.1%
Zn
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.2429
eV/atom
Corrected total energy
-30.7899
eV
Raw total energy
-30.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.7684
Total magnetisation
1.0155
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Ce(ZnAu2)2 BeAu

Computed at

2023-01-21 05:01:10.689083

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: agm005178537).

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 agm005178537
data_agm005178537
_cell_length_a     4.50976
_cell_length_b     6.14316
_cell_length_c     7.50686
_cell_angle_alpha  114.15270
_cell_angle_beta   107.48018
_cell_angle_gamma  90.00000
_cell_volume       179.18786
_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 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.19891 0.19891 0.39782 1.00000
  Zn2 Zn 0.80109 0.80109 0.60218 1.00000
  Au1 Au 0.63682 0.87741 0.27364 1.00000
  Au2 Au 0.36318 0.12259 0.72636 1.00000
  Au3 Au 0.36318 0.60376 0.72636 1.00000
  Au4 Au 0.63682 0.39624 0.27364 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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