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Co3(H4Pt)2

Alexandria ALEX

Alex-ID: agm006362165 · Space group: C2/m (#12)

Basic Information

Formula
Co3(H4Pt)2
Alex-ID
agm006362165
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.56
ų
Cell a
5.3436
Å
Cell b
5.3436
Å
Cell c
4.3293
Å
α angle
72.48
°
β angle
72.48
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(H4Pt)2
Co
3.00 · 23.1%
H
8.00 · 61.5%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-58.6275
eV
Raw total energy
-58.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.8394
Total magnetisation
2.1868
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

CoH H3Pt Co3Pt

Computed at

2024-02-24 22:45:22

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: agm006362165).

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 agm006362165
data_agm006362165
_cell_length_a     5.34362
_cell_length_b     5.34362
_cell_length_c     4.32932
_cell_angle_alpha  72.47923
_cell_angle_beta   72.47923
_cell_angle_gamma  60.18633
_cell_volume       100.55686
_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
  Co2 Co 0.24375 0.75625 0.50000 1.00000
  Co3 Co 0.75625 0.24375 0.50000 1.00000
  H1 H 0.61078 0.61078 0.30741 1.00000
  H2 H 0.38922 0.38922 0.69259 1.00000
  H3 H 0.11671 0.11671 0.24165 1.00000
  H4 H 0.88329 0.88329 0.75835 1.00000
  H5 H 0.64537 0.17678 0.20910 1.00000
  H6 H 0.17678 0.64537 0.20910 1.00000
  H7 H 0.82322 0.35463 0.79090 1.00000
  H8 H 0.35463 0.82322 0.79090 1.00000
  Pt1 Pt 0.26024 0.26024 0.46834 1.00000
  Pt2 Pt 0.73976 0.73976 0.53166 1.00000
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