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Dy5H2Pb5

Alexandria ALEX

Alex-ID: agm003374093 · Space group: C2/m (#12)

Basic Information

Formula
Dy5H2Pb5
Alex-ID
agm003374093
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.03
ų
Cell a
4.4103
Å
Cell b
6.1569
Å
Cell c
11.5706
Å
α angle
92.49
°
β angle
90.00
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5H2Pb5
Dy
5.00 · 41.7%
H
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.4702
eV/atom
Corrected total energy
-53.6825
eV
Raw total energy
-53.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_43_spg12

Decomposition

Dy2H2Pb DyPb2 DyPb

Computed at

2022-02-08 17:48:51.719556

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: agm003374093).

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 agm003374093
data_agm003374093
_cell_length_a     4.41035
_cell_length_b     6.15688
_cell_length_c     11.57060
_cell_angle_alpha  92.48727
_cell_angle_beta   90.00000
_cell_angle_gamma  110.98750
_cell_volume       293.02720
_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 0.06549 0.13099 0.31479 1.00000
  Dy2 Dy 0.65060 0.30119 0.81491 1.00000
  Dy3 Dy 0.34940 0.69881 0.18509 1.00000
  Dy4 Dy 0.93451 0.86901 0.68521 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07535 0.15070 0.82597 1.00000
  H2 H 0.92465 0.84930 0.17403 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.64973 0.29946 0.12005 1.00000
  Pb3 Pb 0.77814 0.55627 0.38872 1.00000
  Pb4 Pb 0.22186 0.44373 0.61128 1.00000
  Pb5 Pb 0.35027 0.70054 0.87995 1.00000
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