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Al2CoHgH8

Alexandria ALEX

Alex-ID: agm007600796 · Space group: P-1 (#2)

Basic Information

Formula
Al2CoHgH8
Alex-ID
agm007600796
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.18
ų
Cell a
3.9647
Å
Cell b
4.4252
Å
Cell c
8.6143
Å
α angle
106.82
°
β angle
86.77
°
γ angle
81.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CoHgH8
Al
2.00 · 16.7%
Co
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-41.4789
eV
Raw total energy
-41.4789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_314_spg2

Decomposition

AlH3 AlH9 AlCo HgH4

Computed at

2024-02-09 07:42:13

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: agm007600796).

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 agm007600796
data_agm007600796
_cell_length_a     3.96474
_cell_length_b     4.42519
_cell_length_c     8.61434
_cell_angle_alpha  106.82114
_cell_angle_beta   86.76674
_cell_angle_gamma  81.24514
_cell_volume       142.17579
_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 0.47614 0.19463 0.88328 1.00000
  Al2 Al 0.52386 0.80537 0.11672 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.56099 0.23442 0.70854 1.00000
  H2 H 0.76327 0.79181 0.89977 1.00000
  H3 H 0.43901 0.76558 0.29146 1.00000
  H4 H 0.13977 0.96133 0.82386 1.00000
  H5 H 0.86023 0.03867 0.17614 1.00000
  H6 H 0.23556 0.64575 0.97424 1.00000
  H7 H 0.76444 0.35425 0.02576 1.00000
  H8 H 0.23673 0.20819 0.10023 1.00000
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