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Ce2Dy2Si4Ir

Alexandria ALEX

Alex-ID: agm004567337 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Dy2Si4Ir
Alex-ID
agm004567337
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.04
ų
Cell a
6.4294
Å
Cell b
6.4294
Å
Cell c
6.4294
Å
α angle
102.00
°
β angle
113.33
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy2Si4Ir
Ce
2.00 · 22.2%
Dy
2.00 · 22.2%
Si
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4452
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-55.2043
eV
Raw total energy
-55.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1029
Total magnetisation
0.8630
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ce2Si2Ir DySi

Computed at

2022-06-19 20:41:15.913685

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: agm004567337).

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 agm004567337
data_agm004567337
_cell_length_a     6.42943
_cell_length_b     6.42943
_cell_length_c     6.42943
_cell_angle_alpha  102.00149
_cell_angle_beta   113.33032
_cell_angle_gamma  113.33032
_cell_volume       202.03505
_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 1.00000 0.66881 0.66881 1.00000
  Ce2 Ce 0.00000 0.33119 0.33119 1.00000
  Dy1 Dy 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  Si1 Si 0.00000 0.75876 0.24124 1.00000
  Si2 Si 0.51753 0.75876 0.75876 1.00000
  Si3 Si 0.00000 0.24124 0.75876 1.00000
  Si4 Si 0.48247 0.24124 0.24124 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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