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Ce4GaIr

Alexandria ALEX

Alex-ID: agm005807259 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ce4GaIr
Alex-ID
agm005807259
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
617.55
ų
Cell a
9.5586
Å
Cell b
9.5586
Å
Cell c
9.5586
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4GaIr
Ce
16.00 · 66.7%
Ga
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-152.5072
eV
Raw total energy
-152.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
74.0908
Total magnetisation
16.0282
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Ce5Ir3 Ce7Ir3 Ce2Ga

Computed at

2023-07-28 09:58:50.659262

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: agm005807259).

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 agm005807259
data_agm005807259
_cell_length_a     9.55864
_cell_length_b     9.55864
_cell_length_c     9.55864
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       617.55178
_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 0.39644 0.39644 0.39644 1.00000
  Ce2 Ce 0.81067 0.39644 0.39644 1.00000
  Ce3 Ce 0.39644 0.81067 0.39644 1.00000
  Ce4 Ce 0.39644 0.39644 0.81067 1.00000
  Ce5 Ce 0.54569 0.54569 0.95431 1.00000
  Ce6 Ce 0.95431 0.95431 0.54569 1.00000
  Ce7 Ce 0.54569 0.95431 0.54569 1.00000
  Ce8 Ce 0.95431 0.54569 0.95431 1.00000
  Ce9 Ce 0.95431 0.54569 0.54569 1.00000
  Ce10 Ce 0.54569 0.95431 0.95431 1.00000
  Ce11 Ce 0.18332 0.18332 0.81668 1.00000
  Ce12 Ce 0.81668 0.81668 0.18332 1.00000
  Ce13 Ce 0.18332 0.81668 0.18332 1.00000
  Ce14 Ce 0.81668 0.18332 0.81668 1.00000
  Ce15 Ce 0.81668 0.18332 0.18332 1.00000
  Ce16 Ce 0.18332 0.81668 0.81668 1.00000
  Ga1 Ga 0.17245 0.17245 0.17245 1.00000
  Ga2 Ga 0.48266 0.17245 0.17245 1.00000
  Ga3 Ga 0.17245 0.48266 0.17245 1.00000
  Ga4 Ga 0.17245 0.17245 0.48266 1.00000
  Ir1 Ir 0.61019 0.61019 0.61019 1.00000
  Ir2 Ir 0.16944 0.61019 0.61019 1.00000
  Ir3 Ir 0.61019 0.16943 0.61019 1.00000
  Ir4 Ir 0.61019 0.61019 0.16943 1.00000
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