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Dy4BiIr

Alexandria ALEX

Alex-ID: agm003736636 · Space group: C2/c (#15)

Basic Information

Formula
Dy4BiIr
Alex-ID
agm003736636
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.69
ų
Cell a
6.1001
Å
Cell b
8.6504
Å
Cell c
8.1324
Å
α angle
115.04
°
β angle
102.77
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4BiIr
Dy
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.6273
eV/atom
Corrected total energy
-69.8420
eV
Raw total energy
-69.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.9426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Dy3Ir Dy5Bi2Ir

Computed at

2022-04-18 10:53:56.180441

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: agm003736636).

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 agm003736636
data_agm003736636
_cell_length_a     6.10005
_cell_length_b     8.65037
_cell_length_c     8.13243
_cell_angle_alpha  115.04295
_cell_angle_beta   102.77468
_cell_angle_gamma  106.82334
_cell_volume       341.68599
_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 0.05029 0.20405 0.85525 1.00000
  Dy2 Dy 0.78827 0.71856 0.65934 1.00000
  Dy3 Dy 0.30496 0.65120 0.85525 1.00000
  Dy4 Dy 0.37107 0.94078 0.65934 1.00000
  Dy5 Dy 0.62893 0.05922 0.34066 1.00000
  Dy6 Dy 0.69504 0.34880 0.14475 1.00000
  Dy7 Dy 0.21173 0.28144 0.34066 1.00000
  Dy8 Dy 0.94971 0.79595 0.14475 1.00000
  Bi1 Bi 0.37623 0.62623 0.25246 1.00000
  Bi2 Bi 0.62377 0.37377 0.74754 1.00000
  Ir1 Ir 0.25011 0.00011 0.00022 1.00000
  Ir2 Ir 0.74989 0.99989 0.99978 1.00000
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