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Dy2YBi4

Alexandria ALEX

Alex-ID: agm003453025 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2YBi4
Alex-ID
agm003453025
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.62
ų
Cell a
4.4971
Å
Cell b
6.0816
Å
Cell c
17.1424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YBi4
Dy
4.00 · 28.6%
Y
2.00 · 14.3%
Bi
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.6017
eV/atom
Corrected total energy
-70.8127
eV
Raw total energy
-70.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_960_spg63

Decomposition

DyY3Bi4 Dy3YBi4 Bi

Computed at

2022-02-20 06:23:15.204873

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: agm003453025).

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 agm003453025
data_agm003453025
_cell_length_a     4.49709
_cell_length_b     6.08163
_cell_length_c     17.14239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.69880
_cell_volume       435.61628
_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 0.16108 0.32216 0.42536 1.00000
  Dy2 Dy 0.83892 0.67784 0.92536 1.00000
  Dy3 Dy 0.16108 0.32216 0.07464 1.00000
  Dy4 Dy 0.83892 0.67784 0.57464 1.00000
  Y1 Y 0.55471 0.10942 0.75000 1.00000
  Y2 Y 0.44529 0.89058 0.25000 1.00000
  Bi1 Bi 0.85367 0.70734 0.12170 1.00000
  Bi2 Bi 0.85367 0.70734 0.37830 1.00000
  Bi3 Bi 0.14633 0.29266 0.87830 1.00000
  Bi4 Bi 0.14633 0.29266 0.62170 1.00000
  Bi5 Bi 0.84599 0.69198 0.75000 1.00000
  Bi6 Bi 0.15401 0.30802 0.25000 1.00000
  Bi7 Bi 0.50000 0.00000 0.00000 1.00000
  Bi8 Bi 0.50000 0.00000 0.50000 1.00000
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