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CeGa3Ir

Alexandria ALEX

Alex-ID: agm005807845 · Space group: I4mm (#107)

Basic Information

Formula
CeGa3Ir
Alex-ID
agm005807845
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
96.90
ų
Cell a
4.2493
Å
Cell b
4.2493
Å
Cell c
6.1505
Å
α angle
110.21
°
β angle
110.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa3Ir
Ce
1.00 · 20.0%
Ga
3.00 · 60.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.6256
eV/atom
Corrected total energy
-27.0106
eV
Raw total energy
-27.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.2431
Total magnetisation
0.3009
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Ce4Ga12Ir CeGaIr Ce2(Ga3Ir)3

Computed at

2023-07-03 21:55:19.411111

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: agm005807845).

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 agm005807845
data_agm005807845
_cell_length_a     4.24931
_cell_length_b     4.24931
_cell_length_c     6.15047
_cell_angle_alpha  110.20959
_cell_angle_beta   110.20846
_cell_angle_gamma  90.00000
_cell_volume       96.90206
_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 0.00751 0.00752 0.01504 1.00000
  Ga1 Ga 0.26399 0.76399 0.52799 1.00000
  Ga2 Ga 0.76400 0.26399 0.52799 1.00000
  Ga3 Ga 0.41450 0.41451 0.82901 1.00000
  Ir1 Ir 0.64025 0.64023 0.28048 1.00000
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