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Dy2CoH6Os

Alexandria ALEX

Alex-ID: agm008154151 · Space group: R-3m (#166)

Basic Information

Formula
Dy2CoH6Os
Alex-ID
agm008154151
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.18
ų
Cell a
9.8536
Å
Cell b
9.8536
Å
Cell c
9.8536
Å
α angle
28.55
°
β angle
28.55
°
γ angle
28.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CoH6Os
Dy
4.00 · 20.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-102.1354
eV
Raw total energy
-102.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_594_spg166

Decomposition

DyH3 Os Co

Computed at

2024-03-05 14:07:28.565353

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: agm008154151).

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 agm008154151
data_agm008154151
_cell_length_a     9.85356
_cell_length_b     9.85356
_cell_length_c     9.85356
_cell_angle_alpha  28.55175
_cell_angle_beta   28.55175
_cell_angle_gamma  28.55175
_cell_volume       193.18119
_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 0.87842 0.87842 0.87842 1.00000
  Dy2 Dy 0.12158 0.12158 0.12158 1.00000
  Dy3 Dy 0.70583 0.70583 0.70583 1.00000
  Dy4 Dy 0.29417 0.29417 0.29417 1.00000
  Co1 Co 0.59245 0.59245 0.59245 1.00000
  Co2 Co 0.40755 0.40755 0.40755 1.00000
  H1 H 0.39018 0.39018 0.85252 1.00000
  H2 H 0.39018 0.85252 0.39018 1.00000
  H3 H 0.85252 0.39018 0.39018 1.00000
  H4 H 0.60982 0.60982 0.14748 1.00000
  H5 H 0.60982 0.14748 0.60982 1.00000
  H6 H 0.14748 0.60982 0.60982 1.00000
  H7 H 0.21065 0.21065 0.69965 1.00000
  H8 H 0.21065 0.69965 0.21065 1.00000
  H9 H 0.69965 0.21065 0.21065 1.00000
  H10 H 0.78935 0.78935 0.30035 1.00000
  H11 H 0.78935 0.30035 0.78935 1.00000
  H12 H 0.30035 0.78935 0.78935 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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