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ZnCo2H5Au

Alexandria ALEX

Alex-ID: agm006972884 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZnCo2H5Au
Alex-ID
agm006972884
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
168.32
ų
Cell a
5.0668
Å
Cell b
5.0668
Å
Cell c
13.0541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo2H5Au
Zn
2.00 · 11.1%
Co
4.00 · 22.2%
H
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-69.6162
eV
Raw total energy
-69.6162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
8.8067
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

ABC2D5_640_spg9

Decomposition

CoH H2 ZnAu

Computed at

2024-03-15 19:09:06.786042

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: agm006972884).

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 agm006972884
data_agm006972884
_cell_length_a     5.06676
_cell_length_b     5.06676
_cell_length_c     13.05407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.85042
_cell_volume       168.31937
_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 0.39435 0.60565 0.14860 1.00000
  Zn2 Zn 0.60565 0.39435 0.64860 1.00000
  Co1 Co 0.06912 0.93088 0.25512 1.00000
  Co2 Co 0.78661 0.21339 0.31385 1.00000
  Co3 Co 0.93088 0.06912 0.75512 1.00000
  Co4 Co 0.21339 0.78661 0.81385 1.00000
  H1 H 0.66301 0.33699 0.88234 1.00000
  H2 H 0.23770 0.76230 0.23812 1.00000
  H3 H 0.60969 0.39031 0.33210 1.00000
  H4 H 0.57710 0.42290 0.17577 1.00000
  H5 H 0.94449 0.05551 0.33893 1.00000
  H6 H 0.33699 0.66301 0.38234 1.00000
  H7 H 0.76230 0.23770 0.73812 1.00000
  H8 H 0.39031 0.60969 0.83210 1.00000
  H9 H 0.42290 0.57710 0.67577 1.00000
  H10 H 0.05551 0.94449 0.83893 1.00000
  Au1 Au 0.19755 0.80245 0.49122 1.00000
  Au2 Au 0.80245 0.19755 0.99122 1.00000
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