Navigation

HEAS Data Platform · Materials Science Database

CoSn2H6Ir

Alexandria ALEX

Alex-ID: agm004984530 · Space group: Pm (#6)

Basic Information

Formula
CoSn2H6Ir
Alex-ID
agm004984530
Elements
4
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
108.78
ų
Cell a
4.4578
Å
Cell b
6.3720
Å
Cell c
5.0246
Å
α angle
130.34
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSn2H6Ir
Co
1.00 · 10.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.0847
eV/atom
Corrected total energy
-44.2757
eV
Raw total energy
-44.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4272
eV
DOS at Fermi level
0.5191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1070_spg6

Decomposition

SnH2Ir Co3(SnH3)2 Sn2Ir H2

Computed at

2022-07-23 12:25:17.007951

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: agm004984530).

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 agm004984530
data_agm004984530
_cell_length_a     4.45783
_cell_length_b     6.37195
_cell_length_c     5.02463
_cell_angle_alpha  130.34330
_cell_angle_beta   89.99019
_cell_angle_gamma  90.00783
_cell_volume       108.78197
_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 0.09990 0.22119 0.13135 1.00000
  Sn1 Sn 0.59973 0.26133 0.41849 1.00000
  Sn2 Sn 0.09973 0.73644 0.57921 1.00000
  H1 H 0.84057 0.68000 0.06427 1.00000
  H2 H 0.59987 0.80628 0.51272 1.00000
  H3 H 0.32857 0.23572 0.88533 1.00000
  H4 H 0.87127 0.23571 0.88534 1.00000
  H5 H 0.09978 0.13374 0.35019 1.00000
  H6 H 0.35960 0.68018 0.06439 1.00000
  Ir1 Ir 0.59995 0.51336 0.10665 1.00000
Get direct link