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Dy5Y2Bi5

Alexandria ALEX

Alex-ID: agm003373601 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Y2Bi5
Alex-ID
agm003373601
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.91
ų
Cell a
4.4402
Å
Cell b
7.6390
Å
Cell c
12.7516
Å
α angle
110.58
°
β angle
90.00
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y2Bi5
Dy
5.00 · 41.7%
Y
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.5990
eV/atom
Corrected total energy
-62.5372
eV
Raw total energy
-62.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
8.0797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Dy2(YBi)3 Dy5Bi3 Dy3YBi4

Computed at

2022-02-08 21:58:48.335924

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: agm003373601).

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 agm003373601
data_agm003373601
_cell_length_a     4.44017
_cell_length_b     7.63903
_cell_length_c     12.75159
_cell_angle_alpha  110.57808
_cell_angle_beta   90.00000
_cell_angle_gamma  106.89529
_cell_volume       384.91415
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.66230 0.32461 0.03073 1.00000
  Dy3 Dy 0.71028 0.42056 0.33501 1.00000
  Dy4 Dy 0.28972 0.57944 0.66499 1.00000
  Dy5 Dy 0.33770 0.67539 0.96927 1.00000
  Y1 Y 0.04905 0.09810 0.78641 1.00000
  Y2 Y 0.95095 0.90190 0.21359 1.00000
  Bi1 Bi 0.12033 0.24066 0.43782 1.00000
  Bi2 Bi 0.69833 0.39666 0.78405 1.00000
  Bi3 Bi 0.30167 0.60334 0.21595 1.00000
  Bi4 Bi 0.87967 0.75934 0.56218 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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