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CoSnH4

Alexandria ALEX

Alex-ID: agm007358654 · Space group: C2/c (#15)

Basic Information

Formula
CoSnH4
Alex-ID
agm007358654
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
100.20
ų
Cell a
4.8592
Å
Cell b
4.8592
Å
Cell c
5.3597
Å
α angle
82.74
°
β angle
82.74
°
γ angle
124.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSnH4
Co
2.00 · 16.7%
Sn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-47.5075
eV
Raw total energy
-47.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Co3(SnH3)2 SnH2 H2

Computed at

2024-02-08 06:10:15

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: agm007358654).

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 agm007358654
data_agm007358654
_cell_length_a     4.85923
_cell_length_b     4.85923
_cell_length_c     5.35970
_cell_angle_alpha  82.74262
_cell_angle_beta   82.74262
_cell_angle_gamma  124.63624
_cell_volume       100.20180
_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
  Co1 Co 0.04607 0.95393 0.25000 1.00000
  Co2 Co 0.95393 0.04607 0.75000 1.00000
  Sn1 Sn 0.63409 0.36591 0.75000 1.00000
  Sn2 Sn 0.36591 0.63409 0.25000 1.00000
  H1 H 0.17592 0.45162 0.66222 1.00000
  H2 H 0.99950 0.18531 0.02486 1.00000
  H3 H 0.54838 0.82408 0.83778 1.00000
  H4 H 0.81469 0.00050 0.47514 1.00000
  H5 H 0.18531 0.99950 0.52486 1.00000
  H6 H 0.45162 0.17592 0.16222 1.00000
  H7 H 0.00050 0.81469 0.97514 1.00000
  H8 H 0.82408 0.54838 0.33778 1.00000
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