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Co4SnH7

Alexandria ALEX

Alex-ID: agm006524923 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Co4SnH7
Alex-ID
agm006524923
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
175.30
ų
Cell a
3.5604
Å
Cell b
3.5972
Å
Cell c
13.6878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4SnH7
Co
8.00 · 33.3%
Sn
2.00 · 8.3%
H
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
0.0829
eV/atom
Corrected total energy
-108.3630
eV
Raw total energy
-108.3630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
19.9127
Total magnetisation
4.9790
μB

Additional Information

Prototype ID

AB4C7_217_spg31

Decomposition

Co3(SnH3)2 H2 CoH

Computed at

2024-02-28 23:56:27.323097

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: agm006524923).

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 agm006524923
data_agm006524923
_cell_length_a     3.56039
_cell_length_b     3.59716
_cell_length_c     13.68777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.30298
_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 0.50000 0.25455 0.38876 1.00000
  Co2 Co 0.00000 0.25072 0.75013 1.00000
  Co3 Co 0.50000 0.74928 0.74987 1.00000
  Co4 Co 0.00000 0.74545 0.11124 1.00000
  Co5 Co 0.00000 0.74545 0.88876 1.00000
  Co6 Co 0.50000 0.25455 0.61124 1.00000
  Co7 Co 0.00000 0.25072 0.24987 1.00000
  Co8 Co 0.50000 0.74928 0.25013 1.00000
  Sn1 Sn 0.50000 0.34053 0.00000 1.00000
  Sn2 Sn 0.00000 0.65947 0.50000 1.00000
  H1 H 0.00000 0.21277 0.62838 1.00000
  H2 H 0.50000 0.78723 0.87162 1.00000
  H3 H 0.50000 0.74032 0.37130 1.00000
  H4 H 0.00000 0.25968 0.12870 1.00000
  H5 H 0.00000 0.25968 0.87130 1.00000
  H6 H 0.50000 0.74032 0.62870 1.00000
  H7 H 0.50000 0.24994 0.25643 1.00000
  H8 H 0.00000 0.75006 0.24357 1.00000
  H9 H 0.00000 0.75006 0.75643 1.00000
  H10 H 0.50000 0.24994 0.74357 1.00000
  H11 H 0.50000 0.10054 0.50000 1.00000
  H12 H 0.00000 0.89946 0.00000 1.00000
  H13 H 0.00000 0.21277 0.37162 1.00000
  H14 H 0.50000 0.78723 0.12838 1.00000
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