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Al2ZnCoH5

Alexandria ALEX

Alex-ID: agm006963451 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al2ZnCoH5
Alex-ID
agm006963451
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
196.28
ų
Cell a
8.9200
Å
Cell b
8.9200
Å
Cell c
8.1657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnCoH5
Al
4.00 · 22.2%
Zn
2.00 · 11.1%
Co
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-63.2587
eV
Raw total energy
-63.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
2.2155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_731_spg36

Decomposition

ZnH2 AlH3 AlCo

Computed at

2024-01-27 16:38:08.619301

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: agm006963451).

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 agm006963451
data_agm006963451
_cell_length_a     8.92002
_cell_length_b     8.92002
_cell_length_c     8.16572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.41589
_cell_volume       196.28408
_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
  Al1 Al 0.61530 0.38470 0.11545 1.00000
  Al2 Al 0.24804 0.75196 0.30304 1.00000
  Al3 Al 0.38470 0.61530 0.61545 1.00000
  Al4 Al 0.75196 0.24804 0.80304 1.00000
  Zn1 Zn 0.97376 0.02624 0.30607 1.00000
  Zn2 Zn 0.02624 0.97376 0.80607 1.00000
  Co1 Co 0.77940 0.22060 0.52628 1.00000
  Co2 Co 0.22060 0.77940 0.02628 1.00000
  H1 H 0.17431 0.82569 0.86091 1.00000
  H2 H 0.77772 0.22228 0.05148 1.00000
  H3 H 0.04157 0.95843 0.01215 1.00000
  H4 H 0.06975 0.93025 0.27187 1.00000
  H5 H 0.57124 0.42876 0.72878 1.00000
  H6 H 0.82569 0.17431 0.36091 1.00000
  H7 H 0.22228 0.77772 0.55148 1.00000
  H8 H 0.95843 0.04157 0.51215 1.00000
  H9 H 0.93025 0.06975 0.77187 1.00000
  H10 H 0.42876 0.57124 0.22878 1.00000
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