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Cd(H2Os)4

Alexandria ALEX

Alex-ID: agm007341995 · Space group: P1 (#1)

Basic Information

Formula
Cd(H2Os)4
Alex-ID
agm007341995
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.53
ų
Cell a
5.3021
Å
Cell b
5.4352
Å
Cell c
5.4869
Å
α angle
119.18
°
β angle
111.49
°
γ angle
85.36
°

Composition

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

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
0.2630
eV/atom
Corrected total energy
-68.3421
eV
Raw total energy
-68.3421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1395
eV
DOS at Fermi level
4.6236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_519_spg1

Decomposition

CdH8Os Os

Computed at

2024-03-05 21:05:06.368472

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: agm007341995).

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 agm007341995
data_agm007341995
_cell_length_a     5.30209
_cell_length_b     5.43521
_cell_length_c     5.48688
_cell_angle_alpha  119.17679
_cell_angle_beta   111.48553
_cell_angle_gamma  85.35700
_cell_volume       127.53407
_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
  Cd1 Cd 0.48797 0.30563 0.00920 1.00000
  H1 H 0.17598 0.73237 0.41331 1.00000
  H2 H 0.74273 0.53776 0.65303 1.00000
  H3 H 0.19880 0.71361 0.89764 1.00000
  H4 H 0.77586 0.80024 0.51669 1.00000
  H5 H 0.73961 0.20931 0.67034 1.00000
  H6 H 0.74659 0.78803 0.12123 1.00000
  H7 H 0.40124 0.03736 0.19699 1.00000
  H8 H 0.23251 0.23792 0.45637 1.00000
  Os1 Os 0.08079 0.06132 0.06432 1.00000
  Os2 Os 0.98110 0.03587 0.50297 1.00000
  Os3 Os 0.98632 0.52456 0.50491 1.00000
  Os4 Os 0.95049 0.51602 0.99300 1.00000
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