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CeY4Ir5

Alexandria ALEX

Alex-ID: agm006113763 · Space group: P4/mmm (#123)

Basic Information

Formula
CeY4Ir5
Alex-ID
agm006113763
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.75
ų
Cell a
3.4124
Å
Cell b
3.4124
Å
Cell c
17.6694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY4Ir5
Ce
1.00 · 10.0%
Y
4.00 · 40.0%
Ir
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.7493
eV/atom
Corrected total energy
-83.5837
eV
Raw total energy
-83.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3482
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Y4Ir3 YIr2 CeIr

Computed at

2023-10-18 08:13:59

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: agm006113763).

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 agm006113763
data_agm006113763
_cell_length_a     3.41242
_cell_length_b     3.41242
_cell_length_c     17.66944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.75410
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.20111 1.00000
  Y2 Y 0.00000 0.00000 0.40036 1.00000
  Y3 Y 0.00000 0.00000 0.59964 1.00000
  Y4 Y 0.00000 0.00000 0.79889 1.00000
  Ir1 Ir 0.50000 0.50000 0.09793 1.00000
  Ir2 Ir 0.50000 0.50000 0.29995 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.70005 1.00000
  Ir5 Ir 0.50000 0.50000 0.90207 1.00000
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