Navigation

HEAS Data Platform · Materials Science Database

Y5(H6Os)2

Alexandria ALEX

Alex-ID: agm006359668 · Space group: C2/m (#12)

Basic Information

Formula
Y5(H6Os)2
Alex-ID
agm006359668
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.12
ų
Cell a
6.1688
Å
Cell b
6.1688
Å
Cell c
7.1656
Å
α angle
76.53
°
β angle
76.53
°
γ angle
55.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(H6Os)2
Y
5.00 · 26.3%
H
12.00 · 63.2%
Os
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-102.6784
eV
Raw total energy
-102.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

YH3 YH2 Os

Computed at

2024-02-23 16:26:45

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: agm006359668).

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 agm006359668
data_agm006359668
_cell_length_a     6.16884
_cell_length_b     6.16884
_cell_length_c     7.16557
_cell_angle_alpha  76.53358
_cell_angle_beta   76.53358
_cell_angle_gamma  55.62548
_cell_volume       217.12165
_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
  Y1 Y 0.66330 0.66330 0.14361 1.00000
  Y2 Y 0.70476 0.70476 0.66060 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.29524 0.29524 0.33940 1.00000
  Y5 Y 0.33670 0.33670 0.85639 1.00000
  H1 H 0.03117 0.03117 0.64575 1.00000
  H2 H 0.88062 0.44573 0.41298 1.00000
  H3 H 0.44573 0.88062 0.41298 1.00000
  H4 H 0.92801 0.41176 0.90591 1.00000
  H5 H 0.41176 0.92801 0.90591 1.00000
  H6 H 0.48771 0.48771 0.36348 1.00000
  H7 H 0.51229 0.51229 0.63652 1.00000
  H8 H 0.07199 0.58824 0.09409 1.00000
  H9 H 0.58824 0.07199 0.09409 1.00000
  H10 H 0.11938 0.55427 0.58702 1.00000
  H11 H 0.55427 0.11938 0.58702 1.00000
  H12 H 0.96883 0.96883 0.35425 1.00000
  Os1 Os 0.23917 0.76083 0.50000 1.00000
  Os2 Os 0.76083 0.23917 0.50000 1.00000
Get direct link