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CeCuGe2Au

Alexandria ALEX

Alex-ID: agm005016193 · Space group: I-4m2 (#119)

Basic Information

Formula
CeCuGe2Au
Alex-ID
agm005016193
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
96.49
ų
Cell a
4.2654
Å
Cell b
4.2654
Å
Cell c
6.1010
Å
α angle
110.46
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuGe2Au
Ce
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4773
eV/atom
Corrected total energy
-24.9926
eV
Raw total energy
-24.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.5614
Total magnetisation
0.6887
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce3Ge5Au6 Ce(CuGe)2 Ge

Computed at

2022-07-04 05:11:34.983273

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: agm005016193).

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 agm005016193
data_agm005016193
_cell_length_a     4.26538
_cell_length_b     4.26538
_cell_length_c     6.10104
_cell_angle_alpha  110.46050
_cell_angle_beta   110.46050
_cell_angle_gamma  90.00000
_cell_volume       96.48691
_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
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61635 0.61635 0.23270 1.00000
  Ge2 Ge 0.38365 0.38365 0.76730 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
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