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Dy3Bi2Ir

Alexandria ALEX

Alex-ID: agm015441024 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Dy3Bi2Ir
Alex-ID
agm015441024
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
660.66
ų
Cell a
4.4834
Å
Cell b
11.9027
Å
Cell c
12.3801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi2Ir
Dy
12.00 · 50.0%
Bi
8.00 · 33.3%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.7271
eV/atom
Corrected total energy
-139.1858
eV
Raw total energy
-139.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
11.1581
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1909_spg14

Decomposition

Dy4Ir3 DyBi DyIr2

Computed at

2025-04-13 20:36:20

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: agm015441024).

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 agm015441024
data_agm015441024
_cell_length_a     4.48339
_cell_length_b     11.90269
_cell_length_c     12.38010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.65628
_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 0.25000 0.87068 0.05928 1.00000
  Dy2 Dy 0.75000 0.12932 0.94072 1.00000
  Dy3 Dy 0.75000 0.37068 0.44072 1.00000
  Dy4 Dy 0.25000 0.62932 0.55928 1.00000
  Dy5 Dy 0.25000 0.20706 0.25440 1.00000
  Dy6 Dy 0.75000 0.79294 0.74560 1.00000
  Dy7 Dy 0.75000 0.70706 0.24560 1.00000
  Dy8 Dy 0.25000 0.29294 0.75440 1.00000
  Dy9 Dy 0.25000 0.95769 0.38728 1.00000
  Dy10 Dy 0.75000 0.04231 0.61272 1.00000
  Dy11 Dy 0.75000 0.45769 0.11272 1.00000
  Dy12 Dy 0.25000 0.54231 0.88728 1.00000
  Bi1 Bi 0.25000 0.20465 0.51644 1.00000
  Bi2 Bi 0.75000 0.79535 0.48356 1.00000
  Bi3 Bi 0.75000 0.70465 0.98356 1.00000
  Bi4 Bi 0.25000 0.29535 0.01644 1.00000
  Bi5 Bi 0.25000 0.50454 0.31369 1.00000
  Bi6 Bi 0.75000 0.49546 0.68631 1.00000
  Bi7 Bi 0.75000 0.00454 0.18631 1.00000
  Bi8 Bi 0.25000 0.99546 0.81369 1.00000
  Ir1 Ir 0.25000 0.63327 0.11527 1.00000
  Ir2 Ir 0.75000 0.36673 0.88473 1.00000
  Ir3 Ir 0.75000 0.13327 0.38473 1.00000
  Ir4 Ir 0.25000 0.86673 0.61527 1.00000
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