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Zn5HOs

Alexandria ALEX

Alex-ID: agm007353221 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Zn5HOs
Alex-ID
agm007353221
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
105.22
ų
Cell a
5.1982
Å
Cell b
5.1982
Å
Cell c
5.1982
Å
α angle
118.35
°
β angle
111.10
°
γ angle
99.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5HOs
Zn
5.00 · 71.4%
H
1.00 · 14.3%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-21.3484
eV
Raw total energy
-21.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_63_spg8

Decomposition

Zn5HOs

Computed at

2024-09-13 20:19:18.410548

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: agm007353221).

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 agm007353221
data_agm007353221
_cell_length_a     5.19820
_cell_length_b     5.19820
_cell_length_c     5.19820
_cell_angle_alpha  118.35245
_cell_angle_beta   111.10469
_cell_angle_gamma  99.49914
_cell_volume       105.21965
_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
  Zn1 Zn 0.72106 0.97178 0.24200 1.00000
  Zn2 Zn 0.72106 0.47906 0.74928 1.00000
  Zn3 Zn 0.27023 0.02822 0.74928 1.00000
  Zn4 Zn 0.21345 0.00000 0.21345 1.00000
  Zn5 Zn 0.27023 0.52094 0.24200 1.00000
  H1 H 0.92750 0.50000 0.42750 1.00000
  Os1 Os 0.21141 0.50000 0.71141 1.00000
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