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YZn(H4Os)2

Alexandria ALEX

Alex-ID: agm007456474 · Space group: C2 (#5)

Basic Information

Formula
YZn(H4Os)2
Alex-ID
agm007456474
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
100.34
ų
Cell a
4.5354
Å
Cell b
4.5354
Å
Cell c
6.1292
Å
α angle
69.86
°
β angle
110.14
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn(H4Os)2
Y
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-58.9015
eV
Raw total energy
-58.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Zn5HOs ZnH8Os YH5Os Os

Computed at

2025-05-28 05:55:37

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: agm007456474).

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 agm007456474
data_agm007456474
_cell_length_a     4.53543
_cell_length_b     4.53543
_cell_length_c     6.12921
_cell_angle_alpha  69.86406
_cell_angle_beta   110.13594
_cell_angle_gamma  119.83456
_cell_volume       100.34096
_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 0.48433 0.48433 0.50000 1.00000
  Zn1 Zn 0.96712 0.96712 0.00000 1.00000
  H1 H 0.90202 0.09222 0.38263 1.00000
  H2 H 0.80193 0.42297 0.87536 1.00000
  H3 H 0.09222 0.90202 0.61737 1.00000
  H4 H 0.42297 0.80193 0.12464 1.00000
  H5 H 0.57956 0.89280 0.71725 1.00000
  H6 H 0.40276 0.05124 0.33882 1.00000
  H7 H 0.05124 0.40276 0.66118 1.00000
  H8 H 0.89280 0.57956 0.28275 1.00000
  Os1 Os 0.24246 0.66377 0.85343 1.00000
  Os2 Os 0.66377 0.24246 0.14657 1.00000
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