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ZnCoH4Os

Alexandria ALEX

Alex-ID: agm007656270 · Space group: P-1 (#2)

Basic Information

Formula
ZnCoH4Os
Alex-ID
agm007656270
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.27
ų
Cell a
4.6224
Å
Cell b
4.6962
Å
Cell c
5.3169
Å
α angle
97.57
°
β angle
99.93
°
γ angle
104.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoH4Os
Zn
2.00 · 14.3%
Co
2.00 · 14.3%
H
8.00 · 57.1%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.1270
eV/atom
Corrected total energy
-63.4030
eV
Raw total energy
-63.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.9609
Total magnetisation
1.0596
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

ZnH8Os Zn11Co2 Os Co

Computed at

2024-03-15 17:34:08.192993

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: agm007656270).

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 agm007656270
data_agm007656270
_cell_length_a     4.62244
_cell_length_b     4.69618
_cell_length_c     5.31694
_cell_angle_alpha  97.57104
_cell_angle_beta   99.92748
_cell_angle_gamma  104.38241
_cell_volume       108.26875
_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 0.25460 0.13403 0.40591 1.00000
  Zn2 Zn 0.74540 0.86597 0.59409 1.00000
  Co1 Co 0.21877 0.67769 0.66953 1.00000
  Co2 Co 0.78123 0.32231 0.33047 1.00000
  H1 H 0.95791 0.32095 0.63618 1.00000
  H2 H 0.04209 0.67905 0.36382 1.00000
  H3 H 0.93457 0.24715 0.05182 1.00000
  H4 H 0.60873 0.92398 0.23470 1.00000
  H5 H 0.52108 0.70167 0.92302 1.00000
  H6 H 0.47892 0.29833 0.07698 1.00000
  H7 H 0.39127 0.07602 0.76530 1.00000
  H8 H 0.06543 0.75285 0.94818 1.00000
  Os1 Os 0.69557 0.40090 0.83003 1.00000
  Os2 Os 0.30443 0.59910 0.16997 1.00000
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