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CeGaIr

Alexandria ALEX

Alex-ID: agm017376661 · Space group: P2_1/m (#11)

Basic Information

Formula
CeGaIr
Alex-ID
agm017376661
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.53
ų
Cell a
7.1249
Å
Cell b
4.1563
Å
Cell c
12.0405
Å
α angle
90.00
°
β angle
90.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGaIr
Ce
6.00 · 33.3%
Ga
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.8358
eV/atom
Corrected total energy
-121.9891
eV
Raw total energy
-121.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
20.5999
Total magnetisation
0.4022
μB

Additional Information

Prototype ID

ABC_348_spg31

Decomposition

CeGaIr

Computed at

2025-01-18 00:48:48

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: agm017376661).

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 agm017376661
data_agm017376661
_cell_length_a     7.12489
_cell_length_b     4.15626
_cell_length_c     12.04055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.64911
_cell_angle_gamma  90.00000
_cell_volume       356.53247
_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 0.03326 0.25000 0.12701 1.00000
  Ce2 Ce 0.45945 0.75000 0.79168 1.00000
  Ce3 Ce 0.54055 0.25000 0.20832 1.00000
  Ce4 Ce 0.16202 0.25000 0.42111 1.00000
  Ce5 Ce 0.96674 0.75000 0.87299 1.00000
  Ce6 Ce 0.83798 0.75000 0.57889 1.00000
  Ga1 Ga 0.49774 0.75000 0.41505 1.00000
  Ga2 Ga 0.35611 0.75000 0.04493 1.00000
  Ga3 Ga 0.12795 0.25000 0.70182 1.00000
  Ga4 Ga 0.64389 0.25000 0.95507 1.00000
  Ga5 Ga 0.87205 0.75000 0.29818 1.00000
  Ga6 Ga 0.50226 0.25000 0.58495 1.00000
  Ir1 Ir 0.26386 0.75000 0.59102 1.00000
  Ir2 Ir 0.75857 0.25000 0.74500 1.00000
  Ir3 Ir 0.25917 0.25000 0.92182 1.00000
  Ir4 Ir 0.73614 0.25000 0.40898 1.00000
  Ir5 Ir 0.74083 0.75000 0.07818 1.00000
  Ir6 Ir 0.24143 0.75000 0.25500 1.00000
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