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CsCo(SnH4)2

Alexandria ALEX

Alex-ID: agm007738545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsCo(SnH4)2
Alex-ID
agm007738545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.16
ų
Cell a
5.1811
Å
Cell b
5.1811
Å
Cell c
7.5645
Å
α angle
68.50
°
β angle
68.50
°
γ angle
78.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo(SnH4)2
Cs
1.00 · 8.3%
Co
1.00 · 8.3%
Sn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-41.7536
eV
Raw total energy
-41.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3894
eV
DOS at Fermi level
1.4764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_52_spg2

Decomposition

CsH10 Co3(SnH3)2 Cs4Sn23 Cs3Co2H9

Computed at

2024-02-09 02:19:23

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: agm007738545).

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 agm007738545
data_agm007738545
_cell_length_a     5.18114
_cell_length_b     5.18114
_cell_length_c     7.56452
_cell_angle_alpha  68.50180
_cell_angle_beta   68.50180
_cell_angle_gamma  78.01230
_cell_volume       175.15906
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28149 0.28149 0.09124 1.00000
  Sn2 Sn 0.71851 0.71851 0.90876 1.00000
  H1 H 0.18566 0.18566 0.36457 1.00000
  H2 H 0.03728 0.67243 0.09852 1.00000
  H3 H 0.81434 0.81434 0.63543 1.00000
  H4 H 0.67243 0.03728 0.09852 1.00000
  H5 H 0.32757 0.96272 0.90148 1.00000
  H6 H 0.96951 0.96951 0.21731 1.00000
  H7 H 0.03049 0.03049 0.78269 1.00000
  H8 H 0.96272 0.32757 0.90148 1.00000
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