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Dy2IrSe

Alexandria ALEX

Alex-ID: agm005708235 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy2IrSe
Alex-ID
agm005708235
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.90
ų
Cell a
4.1390
Å
Cell b
3.9608
Å
Cell c
11.4514
Å
α angle
99.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2IrSe
Dy
4.00 · 50.0%
Ir
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.3022
eV/atom
Corrected total energy
-53.5356
eV
Raw total energy
-53.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
5.3620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Dy6IrSe5 DyIr2 Dy4Ir3

Computed at

2023-07-13 11:42:08.594407

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: agm005708235).

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 agm005708235
data_agm005708235
_cell_length_a     4.13905
_cell_length_b     3.96079
_cell_length_c     11.45135
_cell_angle_alpha  99.95878
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.90362
_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
  Dy1 Dy 0.75000 0.67025 0.34049 1.00000
  Dy2 Dy 0.25000 0.32975 0.65951 1.00000
  Dy3 Dy 0.75000 0.93665 0.87330 1.00000
  Dy4 Dy 0.25000 0.06335 0.12670 1.00000
  Ir1 Ir 0.25000 0.45709 0.91418 1.00000
  Ir2 Ir 0.75000 0.54291 0.08582 1.00000
  Se1 Se 0.25000 0.19405 0.38811 1.00000
  Se2 Se 0.75000 0.80595 0.61189 1.00000
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