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Dy4H2Pb3

Alexandria ALEX

Alex-ID: agm003340940 · Space group: C2/c (#15)

Basic Information

Formula
Dy4H2Pb3
Alex-ID
agm003340940
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
416.87
ų
Cell a
6.5632
Å
Cell b
8.3191
Å
Cell c
8.3191
Å
α angle
70.89
°
β angle
78.82
°
γ angle
78.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4H2Pb3
Dy
8.00 · 44.4%
H
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.5340
eV/atom
Corrected total energy
-81.6514
eV
Raw total energy
-81.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
10.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_275_spg15

Decomposition

Dy2H2Pb DyPb

Computed at

2022-02-01 23:44:09.592719

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: agm003340940).

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 agm003340940
data_agm003340940
_cell_length_a     6.56322
_cell_length_b     8.31911
_cell_length_c     8.31911
_cell_angle_alpha  70.88873
_cell_angle_beta   78.82378
_cell_angle_gamma  78.82379
_cell_volume       416.86601
_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 0.46711 0.88408 0.34289 1.00000
  Dy2 Dy 0.03289 0.65711 0.11592 1.00000
  Dy3 Dy 0.53289 0.11592 0.65711 1.00000
  Dy4 Dy 0.96711 0.34289 0.88408 1.00000
  Dy5 Dy 0.09306 0.22852 0.38099 1.00000
  Dy6 Dy 0.40694 0.61901 0.77148 1.00000
  Dy7 Dy 0.90694 0.77148 0.61901 1.00000
  Dy8 Dy 0.59306 0.38099 0.22852 1.00000
  H1 H 0.43381 0.14047 0.40708 1.00000
  H2 H 0.06619 0.59292 0.85953 1.00000
  H3 H 0.56619 0.85953 0.59292 1.00000
  H4 H 0.93381 0.40708 0.14047 1.00000
  Pb1 Pb 0.93626 0.00185 0.22019 1.00000
  Pb2 Pb 0.56374 0.77981 0.99815 1.00000
  Pb3 Pb 0.06374 0.99815 0.77981 1.00000
  Pb4 Pb 0.43626 0.22019 0.00185 1.00000
  Pb5 Pb 0.25000 0.51020 0.48980 1.00000
  Pb6 Pb 0.75000 0.48980 0.51020 1.00000
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