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HEAS Data Platform · Materials Science Database

ZnCo2H6Os

Alexandria ALEX

Alex-ID: agm007448874 · Space group: P1 (#1)

Basic Information

Formula
ZnCo2H6Os
Alex-ID
agm007448874
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.11
ų
Cell a
4.4417
Å
Cell b
4.3939
Å
Cell c
4.8262
Å
α angle
98.16
°
β angle
82.85
°
γ angle
120.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo2H6Os
Zn
1.00 · 10.0%
Co
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-45.5220
eV
Raw total energy
-45.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1741
eV
DOS at Fermi level
3.7136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_745_spg1

Decomposition

ZnH8Os Zn11Co2 Os Co

Computed at

2024-03-15 20:48:55.152401

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: agm007448874).

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 agm007448874
data_agm007448874
_cell_length_a     4.44171
_cell_length_b     4.39395
_cell_length_c     4.82615
_cell_angle_alpha  98.16073
_cell_angle_beta   82.84909
_cell_angle_gamma  120.58902
_cell_volume       80.11059
_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 0.62750 0.96109 0.09098 1.00000
  Co1 Co 0.39582 0.18936 0.53521 1.00000
  Co2 Co 0.72464 0.86991 0.58349 1.00000
  H1 H 0.72836 0.53578 0.32539 1.00000
  H2 H 0.70163 0.21450 0.73162 1.00000
  H3 H 0.38100 0.53369 0.71978 1.00000
  H4 H 0.05330 0.88404 0.71868 1.00000
  H5 H 0.13098 0.59162 0.10398 1.00000
  H6 H 0.18447 0.21116 0.25634 1.00000
  Os1 Os 0.07434 0.50988 0.42853 1.00000
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