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Ce4Ga

Alexandria ALEX

Alex-ID: agm005544540 · Space group: I4/m (#87)

Basic Information

Formula
Ce4Ga
Alex-ID
agm005544540
Elements
2
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
244.10
ų
Cell a
4.6617
Å
Cell b
5.6137
Å
Cell c
14.4907
Å
α angle
130.03
°
β angle
90.02
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ga
Ce
8.00 · 80.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.1930
eV/atom
Corrected total energy
-55.4597
eV
Raw total energy
-55.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.6732
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_271_spg139

Decomposition

Ce2Ga Ce

Computed at

2023-05-29 21:25:57.521957

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: agm005544540).

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 agm005544540
data_agm005544540
_cell_length_a     4.66168
_cell_length_b     5.61372
_cell_length_c     14.49071
_cell_angle_alpha  130.03223
_cell_angle_beta   90.02211
_cell_angle_gamma  114.48112
_cell_volume       244.09738
_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 0.51705 0.53404 0.55624 1.00000
  Ce2 Ce 0.69722 0.89418 0.34066 1.00000
  Ce3 Ce 0.08291 0.66589 0.94373 1.00000
  Ce4 Ce 0.90281 0.30587 0.65936 1.00000
  Ce5 Ce 0.90296 0.30615 0.15949 1.00000
  Ce6 Ce 0.51716 0.53425 0.05630 1.00000
  Ce7 Ce 0.69708 0.89393 0.84053 1.00000
  Ce8 Ce 0.08286 0.66578 0.44372 1.00000
  Ga1 Ga 0.29992 0.09988 0.74996 1.00000
  Ga2 Ga 0.30002 0.10006 0.25002 1.00000
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