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CoSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007585992 · Space group: P1 (#1)

Basic Information

Formula
CoSi(H4Pt)2
Alex-ID
agm007585992
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.63
ų
Cell a
4.2519
Å
Cell b
4.8382
Å
Cell c
6.2451
Å
α angle
81.54
°
β angle
68.45
°
γ angle
60.24
°

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
0.1867
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-50.7967
eV
Raw total energy
-50.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1180_spg12

Decomposition

SiH20 CoH SiPt2 H3Pt

Computed at

2024-02-08 08:55:56

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: agm007585992).

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 agm007585992
data_agm007585992
_cell_length_a     4.25193
_cell_length_b     4.83824
_cell_length_c     6.24509
_cell_angle_alpha  81.53808
_cell_angle_beta   68.44514
_cell_angle_gamma  60.23504
_cell_volume       103.62550
_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 0.02755 0.05730 0.95992 1.00000
  Si1 Si 0.26967 0.00281 0.58233 1.00000
  H1 H 0.30440 0.47321 0.48359 1.00000
  H2 H 0.27953 0.89937 0.13051 1.00000
  H3 H 0.86920 0.37152 0.44633 1.00000
  H4 H 0.68254 0.05605 0.91523 1.00000
  H5 H 0.33325 0.72816 0.82200 1.00000
  H6 H 0.63584 0.32100 0.12688 1.00000
  H7 H 0.12840 0.34458 0.94080 1.00000
  H8 H 0.83925 0.84571 0.12659 1.00000
  Pt1 Pt 0.54860 0.26711 0.68658 1.00000
  Pt2 Pt 0.58176 0.63319 0.27924 1.00000
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