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CdSn(H3Os)2

Alexandria ALEX

Alex-ID: agm007706784 · Space group: C2/c (#15)

Basic Information

Formula
CdSn(H3Os)2
Alex-ID
agm007706784
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.52
ų
Cell a
7.3723
Å
Cell b
7.3723
Å
Cell c
4.5635
Å
α angle
80.94
°
β angle
80.94
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn(H3Os)2
Cd
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.1069
eV/atom
Corrected total energy
-91.5116
eV
Raw total energy
-91.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1022
eV
DOS at Fermi level
2.4076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1032_spg15

Decomposition

CdH8Os Cd Os Sn

Computed at

2024-03-15 20:33:47.835842

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: agm007706784).

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 agm007706784
data_agm007706784
_cell_length_a     7.37228
_cell_length_b     7.37228
_cell_length_c     4.56352
_cell_angle_alpha  80.93763
_cell_angle_beta   80.93763
_cell_angle_gamma  116.62711
_cell_volume       211.52091
_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 0.28368 0.71632 0.75000 1.00000
  Cd2 Cd 0.71632 0.28368 0.25000 1.00000
  Sn1 Sn 0.90330 0.09670 0.75000 1.00000
  Sn2 Sn 0.09670 0.90330 0.25000 1.00000
  H1 H 0.46006 0.10558 0.86198 1.00000
  H2 H 0.89442 0.53994 0.63802 1.00000
  H3 H 0.53994 0.89442 0.13802 1.00000
  H4 H 0.10558 0.46006 0.36198 1.00000
  H5 H 0.31620 0.31378 0.84359 1.00000
  H6 H 0.68622 0.68380 0.65641 1.00000
  H7 H 0.68380 0.68622 0.15641 1.00000
  H8 H 0.31378 0.31620 0.34359 1.00000
  H9 H 0.51593 0.34722 0.55000 1.00000
  H10 H 0.65278 0.48407 0.95000 1.00000
  H11 H 0.48407 0.65278 0.45000 1.00000
  H12 H 0.34722 0.51593 0.05000 1.00000
  Os1 Os 0.11791 0.30170 0.15834 1.00000
  Os2 Os 0.69830 0.88209 0.34166 1.00000
  Os3 Os 0.88209 0.69830 0.84166 1.00000
  Os4 Os 0.30170 0.11791 0.65834 1.00000
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