Navigation

HEAS Data Platform · Materials Science Database

CoSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007752866 · Space group: P-1 (#2)

Basic Information

Formula
CoSi(H4Pt)2
Alex-ID
agm007752866
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.39
ų
Cell a
4.2180
Å
Cell b
4.2432
Å
Cell c
6.3742
Å
α angle
77.20
°
β angle
108.47
°
γ angle
118.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSi(H4Pt)2
Co
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-50.1955
eV
Raw total energy
-50.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1161_spg5

Decomposition

SiH20 CoH SiPt2 H3Pt

Computed at

2024-02-09 05:35:48

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: agm007752866).

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 agm007752866
data_agm007752866
_cell_length_a     4.21803
_cell_length_b     4.24321
_cell_length_c     6.37416
_cell_angle_alpha  77.19526
_cell_angle_beta   108.46691
_cell_angle_gamma  118.92242
_cell_volume       94.39133
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  H1 H 0.26866 0.92596 0.60709 1.00000
  H2 H 0.24909 0.34541 0.85689 1.00000
  H3 H 0.73134 0.07404 0.39291 1.00000
  H4 H 0.79887 0.77229 0.78293 1.00000
  H5 H 0.20113 0.22771 0.21707 1.00000
  H6 H 0.74045 0.19709 0.96559 1.00000
  H7 H 0.25955 0.80291 0.03441 1.00000
  H8 H 0.75091 0.65459 0.14311 1.00000
  Pt1 Pt 0.53251 0.33853 0.71516 1.00000
  Pt2 Pt 0.46749 0.66147 0.28484 1.00000
Get direct link