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Dy6HOs5

Alexandria ALEX

Alex-ID: agm006595151 · Space group: P-1 (#2)

Basic Information

Formula
Dy6HOs5
Alex-ID
agm006595151
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.51
ų
Cell a
6.0332
Å
Cell b
6.6042
Å
Cell c
6.6226
Å
α angle
99.27
°
β angle
105.92
°
γ angle
92.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HOs5
Dy
6.00 · 50.0%
H
1.00 · 8.3%
Os
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
-0.1346
eV/atom
Corrected total energy
-88.6260
eV
Raw total energy
-88.6260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Dy5Os2 DyH2 DyOs2

Computed at

2024-03-01 07:35:48.433271

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: agm006595151).

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 agm006595151
data_agm006595151
_cell_length_a     6.03322
_cell_length_b     6.60422
_cell_length_c     6.62261
_cell_angle_alpha  99.27244
_cell_angle_beta   105.92405
_cell_angle_gamma  92.12394
_cell_volume       249.51487
_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 0.37086 0.17166 0.12420 1.00000
  Dy2 Dy 0.04992 0.76517 0.63649 1.00000
  Dy3 Dy 0.16735 0.69218 0.18479 1.00000
  Dy4 Dy 0.83265 0.30782 0.81521 1.00000
  Dy5 Dy 0.95008 0.23483 0.36351 1.00000
  Dy6 Dy 0.62914 0.82834 0.87580 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.65491 0.55086 0.18139 1.00000
  Os2 Os 0.61460 0.88926 0.40582 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.38540 0.11074 0.59418 1.00000
  Os5 Os 0.34509 0.44914 0.81861 1.00000
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