Navigation

HEAS Data Platform · Materials Science Database

CoSn(H3Os)2

Alexandria ALEX

Alex-ID: agm007456673 · Space group: P-1 (#2)

Basic Information

Formula
CoSn(H3Os)2
Alex-ID
agm007456673
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.21
ų
Cell a
5.0548
Å
Cell b
5.6764
Å
Cell c
6.5290
Å
α angle
99.17
°
β angle
100.24
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSn(H3Os)2
Co
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
0.1726
eV/atom
Corrected total energy
-102.5974
eV
Raw total energy
-102.5974
eV

Electronic Structure

Indirect band gap
0.0137
eV
Direct band gap
0.0216
eV
DOS at Fermi level
6.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2525_spg2

Decomposition

CoSn SnH6Os Os CoH

Computed at

2024-03-05 14:38:21.678950

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: agm007456673).

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 agm007456673
data_agm007456673
_cell_length_a     5.05482
_cell_length_b     5.67637
_cell_length_c     6.52903
_cell_angle_alpha  99.16665
_cell_angle_beta   100.24329
_cell_angle_gamma  109.23274
_cell_volume       169.20925
_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 0.20110 0.41401 0.41178 1.00000
  Co2 Co 0.79890 0.58599 0.58822 1.00000
  Sn1 Sn 0.17408 0.82533 0.94858 1.00000
  Sn2 Sn 0.82592 0.17467 0.05142 1.00000
  H1 H 0.37245 0.38136 0.05566 1.00000
  H2 H 0.27419 0.17325 0.29383 1.00000
  H3 H 0.62755 0.61864 0.94434 1.00000
  H4 H 0.72581 0.82675 0.70617 1.00000
  H5 H 0.11280 0.36310 0.76270 1.00000
  H6 H 0.54132 0.00646 0.34798 1.00000
  H7 H 0.88720 0.63690 0.23730 1.00000
  H8 H 0.45868 0.99354 0.65202 1.00000
  H9 H 0.47565 0.51405 0.64520 1.00000
  H10 H 0.15520 0.67016 0.55703 1.00000
  H11 H 0.52435 0.48595 0.35480 1.00000
  H12 H 0.84480 0.32984 0.44297 1.00000
  Os1 Os 0.82195 0.08622 0.59232 1.00000
  Os2 Os 0.58427 0.72215 0.19872 1.00000
  Os3 Os 0.17805 0.91378 0.40768 1.00000
  Os4 Os 0.41573 0.27785 0.80128 1.00000
Get direct link