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Dy4Bi2Ir

Alexandria ALEX

Alex-ID: agm079084378 · Space group: I4/mcm (#140)

Basic Information

Formula
Dy4Bi2Ir
Alex-ID
agm079084378
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
411.64
ų
Cell a
8.8417
Å
Cell b
8.8417
Å
Cell c
8.8417
Å
α angle
96.46
°
β angle
96.46
°
γ angle
140.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Bi2Ir
Dy
8.00 · 57.1%
Bi
4.00 · 28.6%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.7697
eV/atom
Corrected total energy
-80.8519
eV
Raw total energy
-80.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4489
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_1_spg108

Decomposition

Dy5Bi2Ir Dy5Ir3 DyBi

Computed at

2025-01-09 07:25:29

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: agm079084378).

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 agm079084378
data_agm079084378
_cell_length_a     8.84171
_cell_length_b     8.84171
_cell_length_c     8.84171
_cell_angle_alpha  96.46484
_cell_angle_beta   96.46484
_cell_angle_gamma  140.78807
_cell_volume       411.64003
_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 0.41969 0.30174 0.72143 1.00000
  Dy2 Dy 0.58031 0.69826 0.27857 1.00000
  Dy3 Dy 0.80174 0.91969 0.72143 1.00000
  Dy4 Dy 0.19826 0.08031 0.27857 1.00000
  Dy5 Dy 0.08031 0.80174 0.88205 1.00000
  Dy6 Dy 0.91969 0.19826 0.11795 1.00000
  Dy7 Dy 0.30174 0.58031 0.88205 1.00000
  Dy8 Dy 0.69826 0.41969 0.11795 1.00000
  Bi1 Bi 0.85648 0.64352 0.50000 1.00000
  Bi2 Bi 0.14352 0.35648 0.50000 1.00000
  Bi3 Bi 0.35648 0.85648 0.21297 1.00000
  Bi4 Bi 0.64352 0.14352 0.78703 1.00000
  Ir1 Ir 0.75000 0.75000 0.00000 1.00000
  Ir2 Ir 0.25000 0.25000 0.00000 1.00000
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