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CoH3Pt

Alexandria ALEX

Alex-ID: agm006667321 · Space group: P-1 (#2)

Basic Information

Formula
CoH3Pt
Alex-ID
agm006667321
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.19
ų
Cell a
2.8421
Å
Cell b
2.8453
Å
Cell c
10.7578
Å
α angle
92.70
°
β angle
106.79
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH3Pt
Co
2.00 · 20.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-45.7353
eV
Raw total energy
-45.7353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.2126
Total magnetisation
2.2008
μB

Additional Information

Prototype ID

ABC3_977_spg10

Decomposition

CoH H3Pt Co3Pt

Computed at

2024-03-26 04:07:17.460397

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: agm006667321).

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 agm006667321
data_agm006667321
_cell_length_a     2.84208
_cell_length_b     2.84529
_cell_length_c     10.75785
_cell_angle_alpha  92.69847
_cell_angle_beta   106.78856
_cell_angle_gamma  89.99402
_cell_volume       83.18532
_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 0.15366 0.73434 0.41178 1.00000
  Co2 Co 0.84634 0.26566 0.58822 1.00000
  H1 H 0.65356 0.31595 0.86936 1.00000
  H2 H 0.34644 0.68405 0.13064 1.00000
  H3 H 0.74934 0.74987 0.49935 1.00000
  H4 H 0.25066 0.25013 0.50065 1.00000
  H5 H 0.15416 0.81630 0.87000 1.00000
  H6 H 0.84584 0.18370 0.13000 1.00000
  Pt1 Pt 0.54701 0.79847 0.77211 1.00000
  Pt2 Pt 0.45299 0.20153 0.22789 1.00000
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