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Co7H4

Alexandria ALEX

Alex-ID: agm007271091 · Space group: C2/m (#12)

Basic Information

Formula
Co7H4
Alex-ID
agm007271091
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.25
ų
Cell a
4.4420
Å
Cell b
4.4420
Å
Cell c
7.6937
Å
α angle
84.18
°
β angle
84.18
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co7H4
Co
7.00 · 63.6%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.0115
eV/atom
Corrected total energy
-62.9515
eV
Raw total energy
-62.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.6131
Total magnetisation
9.5438
μB

Additional Information

Prototype ID

A4B7_283_spg8

Decomposition

Co3H2 Co2H

Computed at

2024-10-13 01:51:43.358810

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: agm007271091).

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 agm007271091
data_agm007271091
_cell_length_a     4.44198
_cell_length_b     4.44198
_cell_length_c     7.69368
_cell_angle_alpha  84.17574
_cell_angle_beta   84.17574
_cell_angle_gamma  33.47211
_cell_volume       83.25404
_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 0.06593 0.06593 0.21127 1.00000
  Co2 Co 0.93407 0.93407 0.78873 1.00000
  Co3 Co 0.36322 0.36322 0.07258 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.63678 0.63678 0.92742 1.00000
  Co6 Co 0.78905 0.78905 0.35372 1.00000
  Co7 Co 0.21095 0.21095 0.64628 1.00000
  H1 H 0.71506 0.71506 0.14169 1.00000
  H2 H 0.14226 0.14226 0.42814 1.00000
  H3 H 0.28494 0.28494 0.85831 1.00000
  H4 H 0.85774 0.85774 0.57186 1.00000
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