Navigation

HEAS Data Platform · Materials Science Database

Co6Sn2HC

Alexandria ALEX

Alex-ID: agm007227709 · Space group: Fm-3m (#225)

Basic Information

Formula
Co6Sn2HC
Alex-ID
agm007227709
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
108.31
ų
Cell a
5.3505
Å
Cell b
5.3505
Å
Cell c
5.3505
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6Sn2HC
Co
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-63.9296
eV
Raw total energy
-63.9296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5630
Total magnetisation
1.1058
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Co CoSn C H4C

Computed at

2024-08-26 08:07:15.694880

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: agm007227709).

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 agm007227709
data_agm007227709
_cell_length_a     5.35047
_cell_length_b     5.35047
_cell_length_c     5.35047
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       108.30837
_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 0.74919 0.74919 0.25081 1.00000
  Co2 Co 0.74919 0.25081 0.25081 1.00000
  Co3 Co 0.74919 0.25081 0.74919 1.00000
  Co4 Co 0.25081 0.74919 0.25081 1.00000
  Co5 Co 0.25081 0.74919 0.74919 1.00000
  Co6 Co 0.25081 0.25081 0.74919 1.00000
  Sn1 Sn 0.75000 0.75000 0.75000 1.00000
  Sn2 Sn 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link