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Dy7Ho12Bi

Alexandria ALEX

Alex-ID: agm005809870 · Space group: R-3 (#148)

Basic Information

Formula
Dy7Ho12Bi
Alex-ID
agm005809870
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
652.99
ų
Cell a
8.6772
Å
Cell b
8.6772
Å
Cell c
8.6772
Å
α angle
88.91
°
β angle
88.91
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Ho12Bi
Dy
7.00 · 35.0%
Ho
12.00 · 60.0%
Bi
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.1541
eV/atom
Corrected total energy
-87.9683
eV
Raw total energy
-87.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.8277
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Dy5Ho Dy2Ho7 Dy5Bi3

Computed at

2023-07-15 18:46:29.880265

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: agm005809870).

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 agm005809870
data_agm005809870
_cell_length_a     8.67721
_cell_length_b     8.67721
_cell_length_c     8.67721
_cell_angle_alpha  88.90677
_cell_angle_beta   88.90675
_cell_angle_gamma  88.90675
_cell_volume       652.98854
_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 0.22007 0.62731 0.76107 1.00000
  Dy2 Dy 0.37269 0.23893 0.77993 1.00000
  Dy3 Dy 0.23893 0.77993 0.37269 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.76107 0.22007 0.62731 1.00000
  Dy6 Dy 0.62731 0.76107 0.22007 1.00000
  Dy7 Dy 0.77993 0.37269 0.23893 1.00000
  Ho1 Ho 0.00832 0.34108 0.88677 1.00000
  Ho2 Ho 0.65892 0.11323 0.99168 1.00000
  Ho3 Ho 0.46645 0.12313 0.34218 1.00000
  Ho4 Ho 0.87687 0.65782 0.53355 1.00000
  Ho5 Ho 0.11323 0.99168 0.65892 1.00000
  Ho6 Ho 0.65782 0.53355 0.87687 1.00000
  Ho7 Ho 0.34218 0.46645 0.12313 1.00000
  Ho8 Ho 0.88677 0.00832 0.34108 1.00000
  Ho9 Ho 0.12313 0.34218 0.46645 1.00000
  Ho10 Ho 0.53355 0.87687 0.65782 1.00000
  Ho11 Ho 0.34108 0.88677 0.00832 1.00000
  Ho12 Ho 0.99168 0.65892 0.11323 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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