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Co2Sn2H5

Alexandria ALEX

Alex-ID: agm006704372 · Space group: P4mm (#99)

Basic Information

Formula
Co2Sn2H5
Alex-ID
agm006704372
Elements
3
Sites
9
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
93.90
ų
Cell a
3.0863
Å
Cell b
3.0533
Å
Cell c
10.4062
Å
α angle
90.01
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Sn2H5
Co
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-37.5377
eV
Raw total energy
-37.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
2.3078
Total magnetisation
0.8396
μB

Additional Information

Prototype ID

A2B2C5_1688_spg99

Decomposition

Co3(SnH3)2 SnH2 CoSn

Computed at

2024-02-26 12:41:18

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: agm006704372).

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 agm006704372
data_agm006704372
_cell_length_a     3.08629
_cell_length_b     3.05332
_cell_length_c     10.40624
_cell_angle_alpha  90.00664
_cell_angle_beta   106.75221
_cell_angle_gamma  90.00000
_cell_volume       93.90063
_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 0.09893 0.99986 0.03605 1.00000
  Co2 Co 0.01266 0.50006 0.46005 1.00000
  Sn1 Sn 0.74727 0.49992 0.18878 1.00000
  Sn2 Sn 0.42255 0.49982 0.85783 1.00000
  H1 H 0.45270 0.50003 0.39771 1.00000
  H2 H 0.16699 0.50011 0.61545 1.00000
  H3 H 0.57424 0.50010 0.52359 1.00000
  H4 H 0.94679 0.00002 0.39241 1.00000
  H5 H 0.07787 0.00008 0.52813 1.00000
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