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Dy5HgBi4

Alexandria ALEX

Alex-ID: agm003661156 · Space group: I4/m (#87)

Basic Information

Formula
Dy5HgBi4
Alex-ID
agm003661156
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
311.51
ų
Cell a
6.2876
Å
Cell b
7.7089
Å
Cell c
7.7089
Å
α angle
80.43
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5HgBi4
Dy
5.00 · 50.0%
Hg
1.00 · 10.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.6875
eV/atom
Corrected total energy
-45.7784
eV
Raw total energy
-45.7784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5084
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

DyHg DyBi

Computed at

2022-04-06 11:27:45.607455

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: agm003661156).

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 agm003661156
data_agm003661156
_cell_length_a     6.28761
_cell_length_b     7.70888
_cell_length_c     7.70888
_cell_angle_alpha  80.42644
_cell_angle_beta   65.93230
_cell_angle_gamma  65.93230
_cell_volume       311.50913
_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 0.89722 0.40559 0.80158 1.00000
  Dy2 Dy 0.30281 0.80158 0.59441 1.00000
  Dy3 Dy 0.69880 0.19842 0.40559 1.00000
  Dy4 Dy 0.10439 0.59441 0.19842 1.00000
  Dy5 Dy 0.50186 0.00000 1.00000 1.00000
  Hg1 Hg 0.00199 1.00000 0.00000 1.00000
  Bi1 Bi 0.40186 0.39908 0.79882 1.00000
  Bi2 Bi 0.80094 0.79882 0.60092 1.00000
  Bi3 Bi 0.20068 0.20118 0.39908 1.00000
  Bi4 Bi 0.59976 0.60092 0.20118 1.00000
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