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Dy5Bi4Ir

Alexandria ALEX

Alex-ID: agm003660554 · Space group: I4 (#79)

Basic Information

Formula
Dy5Bi4Ir
Alex-ID
agm003660554
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
300.27
ų
Cell a
6.2889
Å
Cell b
7.5916
Å
Cell c
7.5916
Å
α angle
80.12
°
β angle
65.53
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Bi4Ir
Dy
5.00 · 50.0%
Bi
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.7392
eV/atom
Corrected total energy
-54.7951
eV
Raw total energy
-54.7951
eV

Electronic Structure

Indirect band gap
0.0786
eV
Direct band gap
0.1844
eV
DOS at Fermi level
0.6898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy4Ir3 DyBi DyIr2

Computed at

2022-04-06 11:29:46.894072

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: agm003660554).

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 agm003660554
data_agm003660554
_cell_length_a     6.28894
_cell_length_b     7.59163
_cell_length_c     7.59163
_cell_angle_alpha  80.12126
_cell_angle_beta   65.53091
_cell_angle_gamma  65.53091
_cell_volume       300.26663
_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 0.92360 0.36997 0.81932 1.00000
  Dy2 Dy 0.29357 0.81932 0.63003 1.00000
  Dy3 Dy 0.74292 0.18068 0.36997 1.00000
  Dy4 Dy 0.11289 0.63003 0.18068 1.00000
  Dy5 Dy 0.39675 0.00000 0.00000 1.00000
  Bi1 Bi 0.43133 0.38815 0.78978 1.00000
  Bi2 Bi 0.81948 0.78978 0.61185 1.00000
  Bi3 Bi 0.22111 0.21022 0.38815 1.00000
  Bi4 Bi 0.60926 0.61185 0.21022 1.00000
  Ir1 Ir 0.95938 0.00000 0.00000 1.00000
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