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Dy3BiIr

Alexandria ALEX

Alex-ID: agm005861850 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Dy3BiIr
Alex-ID
agm005861850
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
558.37
ų
Cell a
4.3333
Å
Cell b
7.7835
Å
Cell c
16.5549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3BiIr
Dy
12.00 · 60.0%
Bi
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-121.4793
eV
Raw total energy
-121.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
12.0074
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

Dy5Bi2Ir Dy5Ir3 DyBi

Computed at

2023-07-03 18:08:44.063337

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: agm005861850).

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 agm005861850
data_agm005861850
_cell_length_a     4.33329
_cell_length_b     7.78348
_cell_length_c     16.55492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.36537
_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 0.36468 0.55010 1.00000
  Dy2 Dy 0.75000 0.82519 0.20344 1.00000
  Dy3 Dy 0.75000 0.48498 0.91012 1.00000
  Dy4 Dy 0.75000 0.98498 0.58988 1.00000
  Dy5 Dy 0.75000 0.63532 0.44990 1.00000
  Dy6 Dy 0.25000 0.01502 0.41012 1.00000
  Dy7 Dy 0.25000 0.86468 0.94990 1.00000
  Dy8 Dy 0.75000 0.32519 0.29656 1.00000
  Dy9 Dy 0.25000 0.67481 0.70344 1.00000
  Dy10 Dy 0.25000 0.17481 0.79656 1.00000
  Dy11 Dy 0.75000 0.13532 0.05010 1.00000
  Dy12 Dy 0.25000 0.51502 0.08988 1.00000
  Bi1 Bi 0.75000 0.87133 0.79991 1.00000
  Bi2 Bi 0.25000 0.12867 0.20009 1.00000
  Bi3 Bi 0.75000 0.37133 0.70009 1.00000
  Bi4 Bi 0.25000 0.62867 0.29991 1.00000
  Ir1 Ir 0.25000 0.26335 0.95843 1.00000
  Ir2 Ir 0.25000 0.76335 0.54157 1.00000
  Ir3 Ir 0.75000 0.23665 0.45843 1.00000
  Ir4 Ir 0.75000 0.73665 0.04157 1.00000
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