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Dy6HPb2

Alexandria ALEX

Alex-ID: agm006468992 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy6HPb2
Alex-ID
agm006468992
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
478.89
ų
Cell a
6.6237
Å
Cell b
6.6074
Å
Cell c
12.8627
Å
α angle
58.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HPb2
Dy
12.00 · 66.7%
H
2.00 · 11.1%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-82.0369
eV
Raw total energy
-82.0369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3744_spg14

Decomposition

DyH2 Dy5Pb3 Dy

Computed at

2024-03-01 07:53:59.318550

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: agm006468992).

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 agm006468992
data_agm006468992
_cell_length_a     6.62371
_cell_length_b     6.60741
_cell_length_c     12.86272
_cell_angle_alpha  58.28630
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.88821
_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 0.95620 0.67176 0.24708 1.00000
  Dy2 Dy 0.31180 0.31107 0.51612 1.00000
  Dy3 Dy 0.31704 0.84042 0.98345 1.00000
  Dy4 Dy 0.81704 0.15958 0.51655 1.00000
  Dy5 Dy 0.81180 0.68893 0.98388 1.00000
  Dy6 Dy 0.45620 0.32824 0.25292 1.00000
  Dy7 Dy 0.04380 0.32824 0.75292 1.00000
  Dy8 Dy 0.68820 0.68893 0.48388 1.00000
  Dy9 Dy 0.68296 0.15958 0.01655 1.00000
  Dy10 Dy 0.18296 0.84042 0.48345 1.00000
  Dy11 Dy 0.18820 0.31107 0.01612 1.00000
  Dy12 Dy 0.54380 0.67176 0.74708 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.58196 0.18199 0.74889 1.00000
  Pb2 Pb 0.08196 0.81801 0.75111 1.00000
  Pb3 Pb 0.91804 0.18199 0.24889 1.00000
  Pb4 Pb 0.41804 0.81801 0.25111 1.00000
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