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Al2NiH8S

Alexandria ALEX

Alex-ID: agm007175934 · Space group: P1 (#1)

Basic Information

Formula
Al2NiH8S
Alex-ID
agm007175934
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.66
ų
Cell a
3.9386
Å
Cell b
5.3625
Å
Cell c
7.0945
Å
α angle
83.65
°
β angle
88.91
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiH8S
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.1930
eV/atom
Corrected total energy
-45.6360
eV
Raw total energy
-44.9725
eV

Electronic Structure

Indirect band gap
1.7525
eV
Direct band gap
2.1282
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_864_spg2

Decomposition

AlH9 AlNi Al2S3 H2

Computed at

2024-01-28 10:11:05.978475

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: agm007175934).

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 agm007175934
data_agm007175934
_cell_length_a     3.93862
_cell_length_b     5.36252
_cell_length_c     7.09449
_cell_angle_alpha  83.65307
_cell_angle_beta   88.91224
_cell_angle_gamma  86.64051
_cell_volume       148.65634
_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 0.51273 0.28038 0.11700 1.00000
  Al2 Al 0.56025 0.81676 0.89079 1.00000
  Ni1 Ni 0.02330 0.05758 0.97671 1.00000
  H1 H 0.61678 0.41320 0.46364 1.00000
  H2 H 0.85839 0.04453 0.17317 1.00000
  H3 H 0.59083 0.67716 0.70508 1.00000
  H4 H 0.65574 0.57208 0.06572 1.00000
  H5 H 0.18501 0.33016 0.95868 1.00000
  H6 H 0.24562 0.86242 0.09611 1.00000
  H7 H 0.74518 0.16901 0.84711 1.00000
  H8 H 0.15492 0.99471 0.78653 1.00000
  S1 S 0.35124 0.28201 0.41946 1.00000
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