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CoSnH6Au

Alexandria ALEX

Alex-ID: agm007053547 · Space group: P1 (#1)

Basic Information

Formula
CoSnH6Au
Alex-ID
agm007053547
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.91
ų
Cell a
4.6680
Å
Cell b
4.7925
Å
Cell c
5.8153
Å
α angle
60.70
°
β angle
89.96
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSnH6Au
Co
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-33.2380
eV
Raw total energy
-33.2380
eV

Electronic Structure

Indirect band gap
0.6141
eV
Direct band gap
0.9383
eV
DOS at Fermi level
-0.0286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_656_spg1

Decomposition

Co3(SnH3)2 SnAu H6Au

Computed at

2024-01-28 00:03:48.270181

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: agm007053547).

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 agm007053547
data_agm007053547
_cell_length_a     4.66801
_cell_length_b     4.79250
_cell_length_c     5.81533
_cell_angle_alpha  60.69868
_cell_angle_beta   89.96034
_cell_angle_gamma  60.68604
_cell_volume       93.91479
_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 0.53377 0.65212 0.68973 1.00000
  Sn1 Sn 0.94945 0.88262 0.89334 1.00000
  H1 H 0.48491 0.35633 0.91287 1.00000
  H2 H 0.58216 0.93995 0.41801 1.00000
  H3 H 0.66326 0.59131 0.95819 1.00000
  H4 H 0.92178 0.41453 0.73523 1.00000
  H5 H 0.16301 0.02003 0.57607 1.00000
  H6 H 0.30489 0.77533 0.39681 1.00000
  Au1 Au 0.39669 0.36795 0.41953 1.00000
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