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HEAS Data Platform · Materials Science Database

Ac2Ni2H5

Alexandria ALEX

Alex-ID: agm007286236 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Ni2H5
Alex-ID
agm007286236
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.15
ų
Cell a
4.8649
Å
Cell b
4.1118
Å
Cell c
6.4951
Å
α angle
108.57
°
β angle
90.53
°
γ angle
89.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ni2H5
Ac
2.00 · 22.2%
Ni
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-40.0963
eV
Raw total energy
-40.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_339_spg12

Decomposition

AcNiH4 AcH3 AcNi5

Computed at

2024-03-15 19:23:10.559497

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: agm007286236).

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 agm007286236
data_agm007286236
_cell_length_a     4.86491
_cell_length_b     4.11181
_cell_length_c     6.49514
_cell_angle_alpha  108.56774
_cell_angle_beta   90.53246
_cell_angle_gamma  89.44462
_cell_volume       123.15490
_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
  Ac1 Ac 0.25324 0.37932 0.74418 1.00000
  Ac2 Ac 0.74676 0.62068 0.25582 1.00000
  Ni1 Ni 0.71866 0.88074 0.84883 1.00000
  Ni2 Ni 0.28134 0.11926 0.15117 1.00000
  H1 H 0.25116 0.52457 0.15951 1.00000
  H2 H 0.74884 0.47543 0.84049 1.00000
  H3 H 0.53372 0.82849 0.63400 1.00000
  H4 H 0.46628 0.17151 0.36600 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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