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Zn(CoH2)3

Alexandria ALEX

Alex-ID: agm007448841 · Space group: C2/m (#12)

Basic Information

Formula
Zn(CoH2)3
Alex-ID
agm007448841
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.92
ų
Cell a
4.3812
Å
Cell b
4.3812
Å
Cell c
4.8829
Å
α angle
72.49
°
β angle
72.49
°
γ angle
115.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CoH2)3
Zn
1.00 · 10.0%
Co
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-41.7005
eV
Raw total energy
-41.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.0497
Total magnetisation
1.8299
μB

Additional Information

Prototype ID

AB3C6_890_spg1

Decomposition

CoH H2 ZnH2

Computed at

2024-03-05 13:51:15.734051

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: agm007448841).

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 agm007448841
data_agm007448841
_cell_length_a     4.38125
_cell_length_b     4.38125
_cell_length_c     4.88295
_cell_angle_alpha  72.48841
_cell_angle_beta   72.48841
_cell_angle_gamma  115.44473
_cell_volume       69.92329
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66737 0.33263 0.00000 1.00000
  Co2 Co 0.33263 0.66737 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.86853 0.25792 0.26746 1.00000
  H2 H 0.74208 0.13147 0.73254 1.00000
  H3 H 0.13147 0.74208 0.73254 1.00000
  H4 H 0.42248 0.42248 0.28652 1.00000
  H5 H 0.25792 0.86853 0.26746 1.00000
  H6 H 0.57752 0.57752 0.71348 1.00000
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