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Al2CoH8Se

Alexandria ALEX

Alex-ID: agm007176262 · Space group: P-1 (#2)

Basic Information

Formula
Al2CoH8Se
Alex-ID
agm007176262
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.07
ų
Cell a
4.0156
Å
Cell b
4.4606
Å
Cell c
6.3885
Å
α angle
82.62
°
β angle
77.37
°
γ angle
78.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CoH8Se
Al
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-44.1151
eV
Raw total energy
-44.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_195_spg5

Decomposition

AlCoH6 AlH5Se AlCo

Computed at

2024-01-28 08:53:23.074843

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: agm007176262).

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 agm007176262
data_agm007176262
_cell_length_a     4.01559
_cell_length_b     4.46061
_cell_length_c     6.38854
_cell_angle_alpha  82.62264
_cell_angle_beta   77.36896
_cell_angle_gamma  78.74381
_cell_volume       109.07396
_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 0.60062 0.76321 0.84759 1.00000
  Al2 Al 0.39938 0.23679 0.15241 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70701 0.77775 0.57359 1.00000
  H2 H 0.99396 0.92997 0.77162 1.00000
  H3 H 0.29299 0.22225 0.42641 1.00000
  H4 H 0.77435 0.34118 0.94988 1.00000
  H5 H 0.22565 0.65882 0.05012 1.00000
  H6 H 0.29096 0.16395 0.86332 1.00000
  H7 H 0.70904 0.83605 0.13668 1.00000
  H8 H 0.00604 0.07003 0.22838 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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