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CaH11Os5

Alexandria ALEX

Alex-ID: agm006532069 · Space group: C2/m (#12)

Basic Information

Formula
CaH11Os5
Alex-ID
agm006532069
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.85
ų
Cell a
5.5307
Å
Cell b
5.5307
Å
Cell c
6.5145
Å
α angle
66.79
°
β angle
66.79
°
γ angle
89.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH11Os5
Ca
1.00 · 5.9%
H
11.00 · 64.7%
Os
5.00 · 29.4%

Energy & Stability

Energy above hull
0.3949
eV/atom
Formation energy
0.1810
eV/atom
Corrected total energy
-90.7105
eV
Raw total energy
-90.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_140_spg12

Decomposition

CaH8Os H2 Os

Computed at

2024-02-26 10:34:07

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: agm006532069).

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 agm006532069
data_agm006532069
_cell_length_a     5.53066
_cell_length_b     5.53066
_cell_length_c     6.51448
_cell_angle_alpha  66.78902
_cell_angle_beta   66.78902
_cell_angle_gamma  89.35342
_cell_volume       165.84885
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40849 0.40849 0.31733 1.00000
  H2 H 0.59151 0.59151 0.68267 1.00000
  H3 H 0.53170 0.22423 0.70078 1.00000
  H4 H 0.46830 0.77577 0.29922 1.00000
  H5 H 0.77577 0.46830 0.29922 1.00000
  H6 H 0.22423 0.53170 0.70078 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.16097 0.52878 0.05499 1.00000
  H9 H 0.83903 0.47122 0.94501 1.00000
  H10 H 0.47122 0.83903 0.94501 1.00000
  H11 H 0.52878 0.16097 0.05499 1.00000
  Os1 Os 0.98163 0.61875 0.61861 1.00000
  Os2 Os 0.01837 0.38125 0.38139 1.00000
  Os3 Os 0.38125 0.01837 0.38139 1.00000
  Os4 Os 0.61875 0.98163 0.61861 1.00000
  Os5 Os 0.50000 0.50000 0.00000 1.00000
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