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Dy6OsPb2

Alexandria ALEX

Alex-ID: agm003501809 · Space group: P-62m (#189)

Basic Information

Formula
Dy6OsPb2
Alex-ID
agm003501809
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
252.22
ų
Cell a
4.3691
Å
Cell b
8.1645
Å
Cell c
8.1646
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6OsPb2
Dy
6.00 · 66.7%
Os
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.4023
eV/atom
Corrected total energy
-49.8893
eV
Raw total energy
-49.8893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.8398
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Dy5OsPb2 Dy3Os Dy5Pb3

Computed at

2022-02-24 11:53:55.746990

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: agm003501809).

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 agm003501809
data_agm003501809
_cell_length_a     4.36908
_cell_length_b     8.16455
_cell_length_c     8.16457
_cell_angle_alpha  119.99990
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.22407
_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 0.50000 0.60551 0.00000 1.00000
  Dy2 Dy 0.50000 0.39440 0.39443 1.00000
  Dy3 Dy 0.50000 0.99998 0.60557 1.00000
  Dy4 Dy 0.00000 0.23716 1.00000 1.00000
  Dy5 Dy 0.00000 0.76291 0.76293 1.00000
  Dy6 Dy 0.00000 0.99998 0.23707 1.00000
  Os1 Os 0.50000 0.00009 0.00000 1.00000
  Pb1 Pb 0.00000 0.33332 0.66664 1.00000
  Pb2 Pb 0.00000 0.66668 0.33336 1.00000
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