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ZrH7Os2

Alexandria ALEX

Alex-ID: agm006206341 · Space group: C2/m (#12)

Basic Information

Formula
ZrH7Os2
Alex-ID
agm006206341
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.00
ų
Cell a
4.5174
Å
Cell b
3.6065
Å
Cell c
5.5842
Å
α angle
89.89
°
β angle
85.00
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH7Os2
Zr
1.00 · 10.0%
H
7.00 · 70.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-53.2135
eV
Raw total energy
-53.2135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_189_spg1

Decomposition

Zr4H15 Os H2

Computed at

2024-02-23 02:44:54

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: agm006206341).

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 agm006206341
data_agm006206341
_cell_length_a     4.51741
_cell_length_b     3.60654
_cell_length_c     5.58420
_cell_angle_alpha  89.89345
_cell_angle_beta   84.99877
_cell_angle_gamma  66.40832
_cell_volume       83.00331
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.68908 0.65569 0.02959 1.00000
  H3 H 0.61062 0.19643 0.29795 1.00000
  H4 H 0.38938 0.80357 0.70205 1.00000
  H5 H 0.72588 0.13188 0.71312 1.00000
  H6 H 0.27412 0.86812 0.28688 1.00000
  H7 H 0.31092 0.34431 0.97041 1.00000
  Os1 Os 0.66336 0.66973 0.32603 1.00000
  Os2 Os 0.33664 0.33027 0.67397 1.00000
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