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Al2CoH4

Alexandria ALEX

Alex-ID: agm007296071 · Space group: P2_1/m (#11)

Basic Information

Formula
Al2CoH4
Alex-ID
agm007296071
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
109.96
ų
Cell a
4.2780
Å
Cell b
4.1929
Å
Cell c
6.2327
Å
α angle
79.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CoH4
Al
4.00 · 28.6%
Co
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-56.7277
eV
Raw total energy
-56.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1514
eV
DOS at Fermi level
1.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

AlH9 AlCo AlH3

Computed at

2024-02-09 09:27:13

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: agm007296071).

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 agm007296071
data_agm007296071
_cell_length_a     4.27797
_cell_length_b     4.19294
_cell_length_c     6.23272
_cell_angle_alpha  79.60585
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.96340
_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 0.25000 0.23146 0.51562 1.00000
  Al2 Al 0.75000 0.76854 0.48438 1.00000
  Al3 Al 0.75000 0.74939 0.92823 1.00000
  Al4 Al 0.25000 0.25061 0.07177 1.00000
  Co1 Co 0.25000 0.66552 0.72897 1.00000
  Co2 Co 0.75000 0.33448 0.27103 1.00000
  H1 H 0.50534 0.40164 0.77581 1.00000
  H2 H 0.25000 0.76512 0.48109 1.00000
  H3 H 0.75000 0.23488 0.51891 1.00000
  H4 H 0.99466 0.40164 0.77581 1.00000
  H5 H 0.75000 0.12670 0.06330 1.00000
  H6 H 0.00534 0.59836 0.22419 1.00000
  H7 H 0.49466 0.59836 0.22419 1.00000
  H8 H 0.25000 0.87330 0.93670 1.00000
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