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DyHoBi

Alexandria ALEX

Alex-ID: agm005688216 · Space group: P4/nmm (#129)

Basic Information

Formula
DyHoBi
Alex-ID
agm005688216
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
177.14
ų
Cell a
4.5392
Å
Cell b
4.5392
Å
Cell c
8.5972
Å
α angle
90.02
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoBi
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.5872
eV/atom
Corrected total energy
-29.6496
eV
Raw total energy
-29.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.6495
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Ho5Bi3 Dy5Bi3 Ho

Computed at

2023-06-19 08:45:09.487730

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: agm005688216).

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 agm005688216
data_agm005688216
_cell_length_a     4.53916
_cell_length_b     4.53916
_cell_length_c     8.59718
_cell_angle_alpha  90.01849
_cell_angle_beta   89.98151
_cell_angle_gamma  90.00001
_cell_volume       177.13624
_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 0.75028 0.24972 0.65440 1.00000
  Dy2 Dy 0.24972 0.75028 0.34560 1.00000
  Ho1 Ho 0.75000 0.75000 0.00000 1.00000
  Ho2 Ho 0.25000 0.25000 1.00000 1.00000
  Bi1 Bi 0.25026 0.74974 0.71631 1.00000
  Bi2 Bi 0.74974 0.25026 0.28369 1.00000
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