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Ce3YIr

Alexandria ALEX

Alex-ID: agm003719085 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3YIr
Alex-ID
agm003719085
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
266.81
ų
Cell a
5.9184
Å
Cell b
7.2219
Å
Cell c
7.1855
Å
α angle
119.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3YIr
Ce
6.00 · 60.0%
Y
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-68.8407
eV
Raw total energy
-68.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.4732
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

ABC3_1106_spg63

Decomposition

Y7Ir3 Ce7Ir3 Ce

Computed at

2022-04-18 04:32:42.858221

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: agm003719085).

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 agm003719085
data_agm003719085
_cell_length_a     5.91840
_cell_length_b     7.22195
_cell_length_c     7.18546
_cell_angle_alpha  119.68663
_cell_angle_beta   89.99949
_cell_angle_gamma  90.00016
_cell_volume       266.81259
_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 0.75002 0.59589 0.79690 1.00000
  Ce2 Ce 0.24998 0.74322 0.61926 1.00000
  Ce3 Ce 0.24998 0.40411 0.20310 1.00000
  Ce4 Ce 0.75002 0.25678 0.38074 1.00000
  Ce5 Ce 0.24998 0.74429 0.12570 1.00000
  Ce6 Ce 0.75002 0.25571 0.87430 1.00000
  Y1 Y 0.74999 0.76700 0.38142 1.00000
  Y2 Y 0.25001 0.23300 0.61861 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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