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AlCo(NiH3)2

Alexandria ALEX

Alex-ID: agm007620191 · Space group: P1 (#1)

Basic Information

Formula
AlCo(NiH3)2
Alex-ID
agm007620191
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
73.37
ų
Cell a
4.6131
Å
Cell b
4.6510
Å
Cell c
4.2868
Å
α angle
114.28
°
β angle
106.78
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo(NiH3)2
Al
1.00 · 10.0%
Co
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.0921
eV/atom
Corrected total energy
-42.7964
eV
Raw total energy
-42.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2021
eV
DOS at Fermi level
2.1600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1353_spg1

Decomposition

CoH AlCoH6 AlNi3H H2

Computed at

2024-03-15 20:08:29.094420

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: agm007620191).

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 agm007620191
data_agm007620191
_cell_length_a     4.61309
_cell_length_b     4.65105
_cell_length_c     4.28685
_cell_angle_alpha  114.28352
_cell_angle_beta   106.78037
_cell_angle_gamma  103.60458
_cell_volume       73.37104
_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 0.48558 0.96507 0.14953 1.00000
  Co1 Co 0.94091 0.96635 0.98068 1.00000
  Ni1 Ni 0.96481 0.39436 0.74105 1.00000
  Ni2 Ni 0.33764 0.60377 0.44891 1.00000
  H1 H 0.11453 0.22875 0.43688 1.00000
  H2 H 0.05794 0.74585 0.17906 1.00000
  H3 H 0.05595 0.72443 0.65441 1.00000
  H4 H 0.65756 0.57331 0.73966 1.00000
  H5 H 0.65710 0.01252 0.67101 1.00000
  H6 H 0.22404 0.27959 0.99385 1.00000
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