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Ce2ZnGe4Au3

Alexandria ALEX

Alex-ID: agm039712142 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ce2ZnGe4Au3
Alex-ID
agm039712142
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
205.41
ų
Cell a
4.3630
Å
Cell b
4.3630
Å
Cell c
10.7904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnGe4Au3
Ce
2.00 · 20.0%
Zn
1.00 · 10.0%
Ge
4.00 · 40.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.4708
eV/atom
Corrected total energy
-46.1559
eV
Raw total energy
-46.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.2260
Total magnetisation
1.7763
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Ce(ZnAu2)2 CeGe3 Ce3Ge5Au6 ZnAu

Computed at

2025-01-25 10:53:38

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: agm039712142).

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 agm039712142
data_agm039712142
_cell_length_a     4.36305
_cell_length_b     4.36305
_cell_length_c     10.79045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.40876
_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 0.24879 1.00000
  Ce2 Ce 0.50000 0.00000 0.75121 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.36495 1.00000
  Ge2 Ge 0.00000 0.50000 0.86314 1.00000
  Ge3 Ge 0.00000 0.50000 0.63505 1.00000
  Ge4 Ge 0.50000 0.00000 0.13686 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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