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CsZnH6Os

Alexandria ALEX

Alex-ID: agm007032166 · Space group: Cm (#8)

Basic Information

Formula
CsZnH6Os
Alex-ID
agm007032166
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.09
ų
Cell a
4.7823
Å
Cell b
5.5613
Å
Cell c
5.8811
Å
α angle
89.63
°
β angle
113.81
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnH6Os
Cs
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-34.4071
eV
Raw total energy
-34.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_202_spg1

Decomposition

Zn5HOs ZnH8Os Cs2H8Os Os

Computed at

2025-01-26 03:03:57

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: agm007032166).

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 agm007032166
data_agm007032166
_cell_length_a     4.78226
_cell_length_b     5.56131
_cell_length_c     5.88110
_cell_angle_alpha  89.62674
_cell_angle_beta   113.81443
_cell_angle_gamma  90.29842
_cell_volume       143.09083
_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
  Cs1 Cs 0.01816 0.02948 0.04151 1.00000
  Zn1 Zn 0.77242 0.55360 0.54305 1.00000
  H1 H 0.08567 0.27911 0.55082 1.00000
  H2 H 0.44912 0.66951 0.90141 1.00000
  H3 H 0.28575 0.80641 0.56518 1.00000
  H4 H 0.16547 0.53346 0.32434 1.00000
  H5 H 0.46362 0.27870 0.55148 1.00000
  H6 H 0.44151 0.33661 0.88679 1.00000
  Os1 Os 0.31803 0.51302 0.63536 1.00000
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