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Dy(HoPb)5

Alexandria ALEX

Alex-ID: agm003674313 · Space group: C2/m (#12)

Basic Information

Formula
Dy(HoPb)5
Alex-ID
agm003674313
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.65
ų
Cell a
6.2465
Å
Cell b
8.4457
Å
Cell c
7.3472
Å
α angle
102.23
°
β angle
90.00
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(HoPb)5
Dy
1.00 · 9.1%
Ho
5.00 · 45.5%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-0.2533
eV/atom
Corrected total energy
-48.8243
eV
Raw total energy
-48.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
8.7418
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Dy2Ho3Pb4 HoPb Ho5Pb4

Computed at

2022-04-09 11:55:48.295001

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: agm003674313).

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 agm003674313
data_agm003674313
_cell_length_a     6.24653
_cell_length_b     8.44568
_cell_length_c     7.34716
_cell_angle_alpha  102.22769
_cell_angle_beta   90.00000
_cell_angle_gamma  111.70368
_cell_volume       350.64805
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.65925 0.31850 0.33530 1.00000
  Ho2 Ho 0.66432 0.32865 0.83357 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.33568 0.67135 0.16643 1.00000
  Ho5 Ho 0.34075 0.68150 0.66470 1.00000
  Pb1 Pb 0.83141 0.66282 0.17374 1.00000
  Pb2 Pb 0.83264 0.66527 0.66005 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.16736 0.33473 0.33995 1.00000
  Pb5 Pb 0.16859 0.33718 0.82626 1.00000
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