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Co4H8W

Alexandria ALEX

Alex-ID: agm097907141 · Space group: P1 (#1)

Basic Information

Formula
Co4H8W
Alex-ID
agm097907141
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.06
ų
Cell a
4.3599
Å
Cell b
5.1070
Å
Cell c
4.6985
Å
α angle
122.17
°
β angle
102.73
°
γ angle
79.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4H8W
Co
4.00 · 30.8%
H
8.00 · 61.5%
W
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-65.9587
eV
Raw total energy
-65.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.0576
Total magnetisation
-0.8129
μB

Additional Information

Prototype ID

AB4C8_2095_spg1

Decomposition

CoH H2 Co3W

Computed at

2025-06-16 01:12:36

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: agm097907141).

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 agm097907141
data_agm097907141
_cell_length_a     4.35989
_cell_length_b     5.10700
_cell_length_c     4.69851
_cell_angle_alpha  122.17056
_cell_angle_beta   102.72511
_cell_angle_gamma  79.12537
_cell_volume       86.05635
_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 0.93020 0.10979 0.11824 1.00000
  Co2 Co 0.86045 0.68774 0.51981 1.00000
  Co3 Co 0.01535 0.52114 0.96154 1.00000
  Co4 Co 0.28251 0.96578 0.50705 1.00000
  H1 H 0.36021 0.11112 0.28047 1.00000
  H2 H 0.34160 0.36004 0.78057 1.00000
  H3 H 0.21843 0.59731 0.38339 1.00000
  H4 H 0.04558 0.12178 0.80682 1.00000
  H5 H 0.87042 0.90292 0.28165 1.00000
  H6 H 0.77483 0.42000 0.57068 1.00000
  H7 H 0.73455 0.44605 0.10866 1.00000
  H8 H 0.61255 0.00439 0.77965 1.00000
  W1 W 0.45332 0.75193 0.90147 1.00000
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