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Dy3(HoPb)2

Alexandria ALEX

Alex-ID: agm009358906 · Space group: R-3m (#166)

Basic Information

Formula
Dy3(HoPb)2
Alex-ID
agm009358906
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.91
ų
Cell a
8.6703
Å
Cell b
8.6703
Å
Cell c
8.6703
Å
α angle
36.25
°
β angle
36.25
°
γ angle
36.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(HoPb)2
Dy
3.00 · 42.9%
Ho
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-32.2599
eV
Raw total energy
-32.2599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5261
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Dy2Ho7 Dy3Ho2Pb3 Dy5Pb3

Computed at

2024-07-01 21:41:16.722725

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: agm009358906).

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 agm009358906
data_agm009358906
_cell_length_a     8.67035
_cell_length_b     8.67035
_cell_length_c     8.67035
_cell_angle_alpha  36.24871
_cell_angle_beta   36.24871
_cell_angle_gamma  36.24871
_cell_volume       203.91412
_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
  Dy2 Dy 0.85449 0.85449 0.85449 1.00000
  Dy3 Dy 0.14551 0.14551 0.14551 1.00000
  Ho1 Ho 0.57369 0.57369 0.57369 1.00000
  Ho2 Ho 0.42631 0.42631 0.42631 1.00000
  Pb1 Pb 0.72021 0.72021 0.72021 1.00000
  Pb2 Pb 0.27979 0.27979 0.27979 1.00000
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