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Ac2Ni2H5

Alexandria ALEX

Alex-ID: agm006458528 · Space group: Ima2 (#46)

Basic Information

Formula
Ac2Ni2H5
Alex-ID
agm006458528
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
260.84
ų
Cell a
8.5333
Å
Cell b
8.5333
Å
Cell c
8.5333
Å
α angle
148.28
°
β angle
126.22
°
γ angle
63.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ni2H5
Ac
4.00 · 22.2%
Ni
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.4524
eV/atom
Corrected total energy
-80.1107
eV
Raw total energy
-80.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
5.7473
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

AcNiH4 AcH3 AcNi5

Computed at

2024-02-28 02:05:41.406034

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: agm006458528).

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 agm006458528
data_agm006458528
_cell_length_a     8.53332
_cell_length_b     8.53332
_cell_length_c     8.53332
_cell_angle_alpha  148.27542
_cell_angle_beta   126.22209
_cell_angle_gamma  63.80022
_cell_volume       260.84272
_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 0.13353 0.50000 0.63353 1.00000
  Ac2 Ac 0.63353 0.00000 0.63353 1.00000
  Ac3 Ac 0.54460 0.30261 0.34722 1.00000
  Ac4 Ac 0.04460 0.69739 0.24199 1.00000
  Ni1 Ni 0.33057 0.33785 0.93541 1.00000
  Ni2 Ni 0.59756 0.66215 0.99272 1.00000
  Ni3 Ni 0.83057 0.89516 0.99272 1.00000
  Ni4 Ni 0.09756 0.10484 0.93541 1.00000
  H1 H 0.46052 0.88674 0.16316 1.00000
  H2 H 0.27641 0.11326 0.57378 1.00000
  H3 H 0.96052 0.79736 0.57378 1.00000
  H4 H 0.77641 0.20264 0.16316 1.00000
  H5 H 0.90176 0.58036 0.78073 1.00000
  H6 H 0.20037 0.41964 0.32141 1.00000
  H7 H 0.40176 0.62104 0.32141 1.00000
  H8 H 0.70037 0.37896 0.78073 1.00000
  H9 H 0.21866 0.15552 0.87418 1.00000
  H10 H 0.71866 0.84448 0.06314 1.00000
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