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Zn2Co6H

Alexandria ALEX

Alex-ID: agm005652857 · Space group: P2/m (#10)

Basic Information

Formula
Zn2Co6H
Alex-ID
agm005652857
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
102.55
ų
Cell a
2.5463
Å
Cell b
6.9362
Å
Cell c
5.9153
Å
α angle
101.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Co6H
Zn
2.00 · 22.2%
Co
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.1931
eV/atom
Corrected total energy
-46.8011
eV
Raw total energy
-46.8011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
8.7099
Total magnetisation
8.5997
μB

Additional Information

Prototype ID

AB2C6_2596_spg10

Decomposition

Zn3(CoH)2 Zn11Co2 Co

Computed at

2023-07-07 09:44:54.204025

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: agm005652857).

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 agm005652857
data_agm005652857
_cell_length_a     2.54631
_cell_length_b     6.93616
_cell_length_c     5.91534
_cell_angle_alpha  101.01194
_cell_angle_beta   90.00088
_cell_angle_gamma  90.00007
_cell_volume       102.55089
_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
  Zn1 Zn 0.50001 0.27565 0.63287 1.00000
  Zn2 Zn 0.49999 0.72435 0.36713 1.00000
  Co1 Co 0.99999 0.96214 0.68983 1.00000
  Co2 Co 0.00001 0.39914 0.30910 1.00000
  Co3 Co 0.00001 0.03786 0.31017 1.00000
  Co4 Co 0.50000 0.18318 0.02205 1.00000
  Co5 Co 0.99999 0.60086 0.69090 1.00000
  Co6 Co 0.50000 0.81682 0.97795 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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