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Co7H5

Alexandria ALEX

Alex-ID: agm007348020 · Space group: P-1 (#2)

Basic Information

Formula
Co7H5
Alex-ID
agm007348020
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.03
ų
Cell a
4.4659
Å
Cell b
4.4709
Å
Cell c
4.4722
Å
α angle
99.64
°
β angle
99.62
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co7H5
Co
7.00 · 58.3%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.0228
eV/atom
Corrected total energy
-66.3391
eV
Raw total energy
-66.3391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.4948
Total magnetisation
9.0368
μB

Additional Information

Prototype ID

A5B7_45_spg6

Decomposition

Co3H2 CoH

Computed at

2024-11-05 10:53:23.995290

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: agm007348020).

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 agm007348020
data_agm007348020
_cell_length_a     4.46586
_cell_length_b     4.47093
_cell_length_c     4.47219
_cell_angle_alpha  99.63637
_cell_angle_beta   99.61547
_cell_angle_gamma  99.63738
_cell_volume       85.02606
_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 0.85897 0.43247 0.72384 1.00000
  Co3 Co 0.57263 0.29159 0.13549 1.00000
  Co4 Co 0.71604 0.85199 0.42530 1.00000
  Co5 Co 0.28396 0.14801 0.57470 1.00000
  Co6 Co 0.42737 0.70841 0.86451 1.00000
  Co7 Co 0.14103 0.56753 0.27616 1.00000
  H1 H 0.92921 0.21308 0.35789 1.00000
  H2 H 0.64137 0.06979 0.78319 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.35863 0.93021 0.21681 1.00000
  H5 H 0.07079 0.78692 0.64211 1.00000
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