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Ce3YIr4

Alexandria ALEX

Alex-ID: agm049945003 · Space group: Pmm2 (#25)

Basic Information

Formula
Ce3YIr4
Alex-ID
agm049945003
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
175.48
ų
Cell a
3.8588
Å
Cell b
4.1547
Å
Cell c
10.9453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3YIr4
Ce
3.00 · 37.5%
Y
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.7974
eV/atom
Corrected total energy
-66.0878
eV
Raw total energy
-66.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_210_spg12

Decomposition

Y4Ir3 YIr2 CeIr

Computed at

2025-01-01 11:47:25

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: agm049945003).

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 agm049945003
data_agm049945003
_cell_length_a     3.85878
_cell_length_b     4.15472
_cell_length_c     10.94530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.47674
_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 0.50000 0.50000 0.86213 1.00000
  Ce2 Ce 0.50000 0.00000 0.14523 1.00000
  Ce3 Ce 0.00000 0.00000 0.63389 1.00000
  Y1 Y 0.00000 0.50000 0.35925 1.00000
  Ir1 Ir 0.00000 0.50000 0.09182 1.00000
  Ir2 Ir 0.50000 0.50000 0.59330 1.00000
  Ir3 Ir 0.50000 0.00000 0.41038 1.00000
  Ir4 Ir 0.00000 0.00000 0.90401 1.00000
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