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Ce3Al3Ge2

Alexandria ALEX

Alex-ID: agm003332012 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce3Al3Ge2
Alex-ID
agm003332012
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.98
ų
Cell a
4.4116
Å
Cell b
5.3288
Å
Cell c
8.4561
Å
α angle
105.94
°
β angle
105.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al3Ge2
Ce
3.00 · 37.5%
Al
3.00 · 37.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
-0.3410
eV/atom
Corrected total energy
-41.0006
eV
Raw total energy
-41.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.4635
Total magnetisation
2.5243
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Ce12Al9Ge11 CeAl2 CeGe

Computed at

2022-01-22 15:43:23.022067

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: agm003332012).

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 agm003332012
data_agm003332012
_cell_length_a     4.41165
_cell_length_b     5.32883
_cell_length_c     8.45609
_cell_angle_alpha  105.94136
_cell_angle_beta   105.12088
_cell_angle_gamma  90.00000
_cell_volume       183.97991
_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 0.14696 0.57296 0.29391 1.00000
  Ce2 Ce 0.85304 0.42704 0.70609 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.64018 0.06484 0.28035 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.35982 0.93516 0.71965 1.00000
  Ge1 Ge 0.22736 0.15988 0.45471 1.00000
  Ge2 Ge 0.77264 0.84012 0.54529 1.00000
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