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Ce2Al3Ga2

Alexandria ALEX

Alex-ID: agm003307337 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Al3Ga2
Alex-ID
agm003307337
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.37
ų
Cell a
4.6190
Å
Cell b
3.2731
Å
Cell c
10.0812
Å
α angle
90.00
°
β angle
76.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al3Ga2
Ce
2.00 · 28.6%
Al
3.00 · 42.9%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-31.5281
eV
Raw total energy
-31.5281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.0496
Total magnetisation
0.6298
μB

Additional Information

Prototype ID

A2B2C3_212_spg65

Decomposition

CeAl3 CeGa2

Computed at

2022-01-23 04:21:17.483272

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: agm003307337).

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 agm003307337
data_agm003307337
_cell_length_a     4.61898
_cell_length_b     3.27307
_cell_length_c     10.08121
_cell_angle_alpha  90.00000
_cell_angle_beta   76.78004
_cell_angle_gamma  90.00000
_cell_volume       148.37096
_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 0.14331 0.50000 0.71352 1.00000
  Ce2 Ce 0.85669 0.50000 0.28648 1.00000
  Al1 Al 0.28346 0.00000 0.43289 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.71654 0.00000 0.56711 1.00000
  Ga1 Ga 0.42402 0.00000 0.15166 1.00000
  Ga2 Ga 0.57598 0.00000 0.84834 1.00000
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