Navigation

HEAS Data Platform · Materials Science Database

CoSn(H2Ir)4

Alexandria ALEX

Alex-ID: agm006830678 · Space group: P1 (#1)

Basic Information

Formula
CoSn(H2Ir)4
Alex-ID
agm006830678
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.93
ų
Cell a
4.8144
Å
Cell b
5.6970
Å
Cell c
6.8031
Å
α angle
116.43
°
β angle
75.18
°
γ angle
129.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSn(H2Ir)4
Co
1.00 · 7.1%
Sn
1.00 · 7.1%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-71.1571
eV
Raw total energy
-71.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.1245
Total magnetisation
1.4097
μB

Additional Information

Prototype ID

ABC4D8_547_spg1

Decomposition

SnH2Ir Ir H2 CoH

Computed at

2024-03-26 08:32:37.921101

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: agm006830678).

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 agm006830678
data_agm006830678
_cell_length_a     4.81438
_cell_length_b     5.69696
_cell_length_c     6.80310
_cell_angle_alpha  116.42631
_cell_angle_beta   75.17647
_cell_angle_gamma  129.44803
_cell_volume       128.93212
_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 0.95731 0.12231 0.85118 1.00000
  Sn1 Sn 0.43790 0.82647 0.11451 1.00000
  H1 H 0.09512 0.04565 0.19028 1.00000
  H2 H 0.38071 0.17274 0.49340 1.00000
  H3 H 0.55248 0.52364 0.20850 1.00000
  H4 H 0.98805 0.40928 0.69856 1.00000
  H5 H 0.12501 0.92353 0.81862 1.00000
  H6 H 0.67311 0.22282 0.91140 1.00000
  H7 H 0.58332 0.43835 0.80362 1.00000
  H8 H 0.78817 0.48202 0.38232 1.00000
  Ir1 Ir 0.48428 0.05012 0.66163 1.00000
  Ir2 Ir 0.41796 0.54571 0.67292 1.00000
  Ir3 Ir 0.09434 0.38663 0.30516 1.00000
  Ir4 Ir 0.92225 0.85074 0.38791 1.00000
Get direct link