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Co4H8Pt

Alexandria ALEX

Alex-ID: agm097513810 · Space group: P1 (#1)

Basic Information

Formula
Co4H8Pt
Alex-ID
agm097513810
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.64
ų
Cell a
4.7430
Å
Cell b
4.9661
Å
Cell c
5.2441
Å
α angle
79.02
°
β angle
93.49
°
γ angle
122.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4H8Pt
Co
4.00 · 30.8%
H
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-59.4042
eV
Raw total energy
-59.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.5259
Total magnetisation
4.7349
μB

Additional Information

Prototype ID

AB4C8_413_spg2

Decomposition

H10Pt CoH H3Pt

Computed at

2025-06-16 00:58:12

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: agm097513810).

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 agm097513810
data_agm097513810
_cell_length_a     4.74304
_cell_length_b     4.96613
_cell_length_c     5.24409
_cell_angle_alpha  79.01921
_cell_angle_beta   93.49145
_cell_angle_gamma  122.93561
_cell_volume       101.63538
_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 0.97717 0.97267 0.12073 1.00000
  Co2 Co 0.48946 0.49847 0.92887 1.00000
  Co3 Co 0.52972 0.03163 0.87486 1.00000
  Co4 Co 0.00360 0.50223 0.04606 1.00000
  H1 H 0.06913 0.29633 0.84691 1.00000
  H2 H 0.57281 0.81810 0.66271 1.00000
  H3 H 0.75470 0.44335 0.79046 1.00000
  H4 H 0.00014 0.78090 0.40977 1.00000
  H5 H 0.99778 0.23152 0.31919 1.00000
  H6 H 0.42400 0.70943 0.11520 1.00000
  H7 H 0.43216 0.16476 0.57442 1.00000
  H8 H 0.72956 0.54231 0.18683 1.00000
  Pt1 Pt 0.01977 0.00830 0.62399 1.00000
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