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DyH8Os

Alexandria ALEX

Alex-ID: agm080953660 · Space group: I4mm (#107)

Basic Information

Formula
DyH8Os
Alex-ID
agm080953660
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
78.48
ų
Cell a
5.0452
Å
Cell b
5.0452
Å
Cell c
4.4543
Å
α angle
63.99
°
β angle
116.01
°
γ angle
127.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH8Os
Dy
1.00 · 10.0%
H
8.00 · 80.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-44.6439
eV
Raw total energy
-44.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_359_spg79

Decomposition

DyH5Os H2

Computed at

2025-02-24 11:50:34

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: agm080953660).

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 agm080953660
data_agm080953660
_cell_length_a     5.04524
_cell_length_b     5.04524
_cell_length_c     4.45433
_cell_angle_alpha  63.98916
_cell_angle_beta   116.01084
_cell_angle_gamma  127.48337
_cell_volume       78.48141
_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 0.20816 0.79184 0.81014 1.00000
  H1 H 0.38991 0.98019 0.30679 1.00000
  H2 H 0.70612 0.29388 0.62141 1.00000
  H3 H 0.69787 0.75853 0.30295 1.00000
  H4 H 0.70590 0.29410 0.99353 1.00000
  H5 H 0.01981 0.61009 0.30679 1.00000
  H6 H 0.69865 0.75949 0.84300 1.00000
  H7 H 0.24147 0.30213 0.30295 1.00000
  H8 H 0.24051 0.30135 0.84300 1.00000
  Os1 Os 0.57807 0.42193 0.18042 1.00000
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