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CeAlGe2

Alexandria ALEX

Alex-ID: agm005683736 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CeAlGe2
Alex-ID
agm005683736
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
168.30
ų
Cell a
3.8973
Å
Cell b
5.2204
Å
Cell c
8.2719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlGe2
Ce
2.00 · 25.0%
Al
2.00 · 25.0%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.4216
eV/atom
Corrected total energy
-41.2010
eV
Raw total energy
-41.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
10.0194
Total magnetisation
0.8207
μB

Additional Information

Prototype ID

ABC2_2695_spg11

Decomposition

Ce2Ge5 Ce3Ge5 Ce2Al3Ge4

Computed at

2023-07-11 18:46:36.783710

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: agm005683736).

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 agm005683736
data_agm005683736
_cell_length_a     3.89728
_cell_length_b     5.22040
_cell_length_c     8.27194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.29516
_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 0.50000 0.86670 0.00000 1.00000
  Ce2 Ce 0.00000 0.13330 0.50000 1.00000
  Al1 Al 0.50000 0.65526 0.50000 1.00000
  Al2 Al 0.00000 0.34474 0.00000 1.00000
  Ge1 Ge 0.00000 0.67488 0.73647 1.00000
  Ge2 Ge 0.50000 0.32512 0.76353 1.00000
  Ge3 Ge 0.00000 0.67488 0.26353 1.00000
  Ge4 Ge 0.50000 0.32512 0.23647 1.00000
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