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DyH12Os3Pd2

Alexandria ALEX

Alex-ID: agm006689652 · Space group: R-3m (#166)

Basic Information

Formula
DyH12Os3Pd2
Alex-ID
agm006689652
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.81
ų
Cell a
6.0725
Å
Cell b
6.0725
Å
Cell c
6.0725
Å
α angle
57.11
°
β angle
57.11
°
γ angle
57.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH12Os3Pd2
Dy
1.00 · 5.6%
H
12.00 · 66.7%
Os
3.00 · 16.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-87.1767
eV
Raw total energy
-87.1767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

DyH5Os H4Pd HPd Os

Computed at

2024-02-23 13:21:35

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: agm006689652).

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 agm006689652
data_agm006689652
_cell_length_a     6.07249
_cell_length_b     6.07249
_cell_length_c     6.07249
_cell_angle_alpha  57.11384
_cell_angle_beta   57.11384
_cell_angle_gamma  57.11384
_cell_volume       147.80705
_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
  H1 H 0.71281 0.20964 0.71281 1.00000
  H2 H 0.15350 0.52720 0.15350 1.00000
  H3 H 0.52720 0.15350 0.15350 1.00000
  H4 H 0.20964 0.71281 0.71281 1.00000
  H5 H 0.15350 0.15350 0.52720 1.00000
  H6 H 0.71281 0.71281 0.20964 1.00000
  H7 H 0.28719 0.79036 0.28719 1.00000
  H8 H 0.84650 0.47280 0.84650 1.00000
  H9 H 0.47280 0.84650 0.84650 1.00000
  H10 H 0.79036 0.28719 0.28719 1.00000
  H11 H 0.84650 0.84650 0.47280 1.00000
  H12 H 0.28719 0.28719 0.79036 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.36427 0.36427 0.36427 1.00000
  Pd2 Pd 0.63573 0.63573 0.63573 1.00000
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