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Ce2GaSi3

Alexandria ALEX

Alex-ID: agm034732517 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2GaSi3
Alex-ID
agm034732517
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
243.40
ų
Cell a
5.8546
Å
Cell b
5.8546
Å
Cell c
8.2038
Å
α angle
69.42
°
β angle
110.58
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaSi3
Ce
4.00 · 33.3%
Ga
2.00 · 16.7%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6355
eV/atom
Corrected total energy
-69.9581
eV
Raw total energy
-69.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
17.6889
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

CeGaSi CeSi2

Computed at

2025-03-02 03:29:33

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: agm034732517).

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 agm034732517
data_agm034732517
_cell_length_a     5.85461
_cell_length_b     5.85461
_cell_length_c     8.20377
_cell_angle_alpha  69.41831
_cell_angle_beta   110.58169
_cell_angle_gamma  89.20473
_cell_volume       243.39507
_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 0.75001 0.75001 0.00000 1.00000
  Ce2 Ce 0.75439 0.75439 0.50000 1.00000
  Ce3 Ce 0.24999 0.24999 0.00000 1.00000
  Ce4 Ce 0.24561 0.24561 0.50000 1.00000
  Ga1 Ga 0.33382 0.66618 0.16764 1.00000
  Ga2 Ga 0.66618 0.33382 0.83236 1.00000
  Si1 Si 0.16444 0.83556 0.33491 1.00000
  Si2 Si 0.32984 0.67016 0.66514 1.00000
  Si3 Si 0.83556 0.16444 0.66509 1.00000
  Si4 Si 0.67016 0.32984 0.33486 1.00000
  Si5 Si 0.83508 0.16492 0.17004 1.00000
  Si6 Si 0.16492 0.83508 0.82996 1.00000
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