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CdCo2SnH8

Alexandria ALEX

Alex-ID: agm007482553 · Space group: P-1 (#2)

Basic Information

Formula
CdCo2SnH8
Alex-ID
agm007482553
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.33
ų
Cell a
2.9176
Å
Cell b
4.9390
Å
Cell c
7.8929
Å
α angle
99.02
°
β angle
107.00
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCo2SnH8
Cd
1.00 · 8.3%
Co
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-43.6668
eV
Raw total energy
-43.6668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0873
eV
DOS at Fermi level
1.5825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

CoH Co3(SnH3)2 CdH4 H2

Computed at

2024-02-08 04:37:27

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: agm007482553).

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 agm007482553
data_agm007482553
_cell_length_a     2.91755
_cell_length_b     4.93904
_cell_length_c     7.89289
_cell_angle_alpha  99.01922
_cell_angle_beta   107.00117
_cell_angle_gamma  74.28466
_cell_volume       104.32735
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.10966 0.55329 0.34766 1.00000
  Co2 Co 0.89034 0.44671 0.65234 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.83221 0.74795 0.76062 1.00000
  H2 H 0.73550 0.40997 0.42307 1.00000
  H3 H 0.16779 0.25205 0.23938 1.00000
  H4 H 0.26450 0.59003 0.57693 1.00000
  H5 H 0.52434 0.56317 0.24187 1.00000
  H6 H 0.47566 0.43683 0.75813 1.00000
  H7 H 0.89275 0.70343 0.17460 1.00000
  H8 H 0.10725 0.29657 0.82540 1.00000
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