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Ce2GaSn5

Alexandria ALEX

Alex-ID: agm069629329 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2GaSn5
Alex-ID
agm069629329
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.43
ų
Cell a
6.6054
Å
Cell b
6.6054
Å
Cell c
6.6054
Å
α angle
120.44
°
β angle
120.44
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaSn5
Ce
2.00 · 25.0%
Ga
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.5340
eV/atom
Corrected total energy
-39.1832
eV
Raw total energy
-39.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3818
Total magnetisation
0.8382
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

CeGa3 CeSn3

Computed at

2024-11-01 19:26:30.277935

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: agm069629329).

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 agm069629329
data_agm069629329
_cell_length_a     6.60539
_cell_length_b     6.60539
_cell_length_c     6.60539
_cell_angle_alpha  120.43558
_cell_angle_beta   120.43558
_cell_angle_gamma  89.24719
_cell_volume       202.42826
_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 0.72214 0.22214 0.50000 1.00000
  Ce2 Ce 0.22214 0.72214 0.50000 1.00000
  Ga1 Ga 0.22197 0.22197 0.00000 1.00000
  Sn1 Sn 0.22202 0.72231 0.00000 1.00000
  Sn2 Sn 0.22202 0.22202 0.49971 1.00000
  Sn3 Sn 0.72231 0.72231 0.50029 1.00000
  Sn4 Sn 0.72231 0.22202 0.00000 1.00000
  Sn5 Sn 0.72204 0.72204 0.00000 1.00000
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