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CeAlIr

Alexandria ALEX

Alex-ID: agm005248965 · Space group: Pnma (#62)

Basic Information

Formula
CeAlIr
Alex-ID
agm005248965
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
237.88
ų
Cell a
4.3249
Å
Cell b
6.8923
Å
Cell c
7.9803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlIr
Ce
4.00 · 33.3%
Al
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8870
eV/atom
Corrected total energy
-84.8052
eV
Raw total energy
-84.8052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.3213
Total magnetisation
0.9277
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

CeAlIr

Computed at

2023-04-21 11:34:36.203699

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: agm005248965).

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 agm005248965
data_agm005248965
_cell_length_a     4.32492
_cell_length_b     6.89231
_cell_length_c     7.98028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.88127
_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 0.25000 0.96432 0.18267 1.00000
  Ce2 Ce 0.25000 0.46432 0.31733 1.00000
  Ce3 Ce 0.75000 0.03568 0.81733 1.00000
  Ce4 Ce 0.75000 0.53568 0.68267 1.00000
  Al1 Al 0.25000 0.86302 0.56171 1.00000
  Al2 Al 0.25000 0.36302 0.93829 1.00000
  Al3 Al 0.75000 0.13698 0.43829 1.00000
  Al4 Al 0.75000 0.63698 0.06171 1.00000
  Ir1 Ir 0.25000 0.73774 0.88260 1.00000
  Ir2 Ir 0.25000 0.23774 0.61740 1.00000
  Ir3 Ir 0.75000 0.26226 0.11740 1.00000
  Ir4 Ir 0.75000 0.76226 0.38260 1.00000
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