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Dy(NiBi)2

Alexandria ALEX

Alex-ID: agm005505977 · Space group: P4/nmm (#129)

Basic Information

Formula
Dy(NiBi)2
Alex-ID
agm005505977
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
216.96
ų
Cell a
4.5781
Å
Cell b
4.5781
Å
Cell c
10.3515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(NiBi)2
Dy
2.00 · 20.0%
Ni
4.00 · 40.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-50.1686
eV
Raw total energy
-50.1686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5392
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

NiBi2 DyNiBi Ni

Computed at

2023-03-20 11:26:24.175009

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: agm005505977).

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 agm005505977
data_agm005505977
_cell_length_a     4.57815
_cell_length_b     4.57815
_cell_length_c     10.35150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.96139
_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 0.00000 0.50000 0.21748 1.00000
  Dy2 Dy 0.50000 0.00000 0.78252 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.63071 1.00000
  Ni4 Ni 0.50000 0.00000 0.36929 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.87332 1.00000
  Bi4 Bi 0.50000 0.00000 0.12668 1.00000
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