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Ca(H2Os)4

Alexandria ALEX

Alex-ID: agm007337912 · Space group: C2/m (#12)

Basic Information

Formula
Ca(H2Os)4
Alex-ID
agm007337912
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.22
ų
Cell a
5.4282
Å
Cell b
5.4282
Å
Cell c
6.7260
Å
α angle
55.55
°
β angle
55.55
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Os)4
Ca
1.00 · 7.7%
H
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.4014
eV/atom
Formation energy
0.1217
eV/atom
Corrected total energy
-71.2574
eV
Raw total energy
-71.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.0685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

CaH8Os Os

Computed at

2024-03-16 02:10:44.340677

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: agm007337912).

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 agm007337912
data_agm007337912
_cell_length_a     5.42818
_cell_length_b     5.42818
_cell_length_c     6.72598
_cell_angle_alpha  55.55337
_cell_angle_beta   55.55337
_cell_angle_gamma  59.12330
_cell_volume       129.21855
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.05265 0.43703 0.75695 1.00000
  H2 H 0.43703 0.05265 0.75695 1.00000
  H3 H 0.45453 0.45453 0.70335 1.00000
  H4 H 0.96561 0.96561 0.74293 1.00000
  H5 H 0.03439 0.03439 0.25707 1.00000
  H6 H 0.54547 0.54547 0.29665 1.00000
  H7 H 0.56297 0.94735 0.24305 1.00000
  H8 H 0.94735 0.56297 0.24305 1.00000
  Os1 Os 0.75542 0.24458 0.50000 1.00000
  Os2 Os 0.24458 0.75542 0.50000 1.00000
  Os3 Os 0.21037 0.21037 0.58022 1.00000
  Os4 Os 0.78963 0.78963 0.41978 1.00000
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