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CaZnH6Os

Alexandria ALEX

Alex-ID: agm007016369 · Space group: Cm (#8)

Basic Information

Formula
CaZnH6Os
Alex-ID
agm007016369
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.27
ų
Cell a
6.2667
Å
Cell b
6.2667
Å
Cell c
7.5241
Å
α angle
52.95
°
β angle
52.95
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnH6Os
Ca
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.2870
eV/atom
Corrected total energy
-73.0620
eV
Raw total energy
-73.0620
eV

Electronic Structure

Indirect band gap
1.6175
eV
Direct band gap
1.6175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_686_spg46

Decomposition

Zn5HOs ZnH8Os Ca2H6Os Os

Computed at

2024-05-29 07:55:24.647454

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: agm007016369).

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 agm007016369
data_agm007016369
_cell_length_a     6.26673
_cell_length_b     6.26673
_cell_length_c     7.52413
_cell_angle_alpha  52.95122
_cell_angle_beta   52.95122
_cell_angle_gamma  61.61581
_cell_volume       185.27266
_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
  Ca1 Ca 0.91006 0.91006 0.65793 1.00000
  Ca2 Ca 0.41373 0.41373 0.02546 1.00000
  Zn1 Zn 0.48979 0.48979 0.34802 1.00000
  Zn2 Zn 0.18138 0.18138 0.86346 1.00000
  H1 H 0.18390 0.18390 0.49605 1.00000
  H2 H 0.18308 0.18308 0.07537 1.00000
  H3 H 0.45375 0.87280 0.83231 1.00000
  H4 H 0.16046 0.71932 0.36033 1.00000
  H5 H 0.71932 0.16046 0.36033 1.00000
  H6 H 0.87280 0.45375 0.83231 1.00000
  H7 H 0.78241 0.78241 0.41859 1.00000
  H8 H 0.69259 0.69259 0.09099 1.00000
  H9 H 0.52289 0.98344 0.30120 1.00000
  H10 H 0.72256 0.28857 0.71362 1.00000
  H11 H 0.28857 0.72256 0.71362 1.00000
  H12 H 0.98344 0.52289 0.30120 1.00000
  Os1 Os 0.96918 0.47003 0.55461 1.00000
  Os2 Os 0.47003 0.96918 0.55461 1.00000
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