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AcNiH3

Alexandria ALEX

Alex-ID: agm005752680 · Space group: C2/c (#15)

Basic Information

Formula
AcNiH3
Alex-ID
agm005752680
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
128.22
ų
Cell a
4.5617
Å
Cell b
7.0155
Å
Cell c
4.5630
Å
α angle
93.48
°
β angle
117.85
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNiH3
Ac
2.00 · 20.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-43.8932
eV
Raw total energy
-43.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0756
eV
DOS at Fermi level
4.5870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7826_spg15

Decomposition

AcNiH4 AcH3 AcNi5

Computed at

2023-07-07 16:28:29.984865

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: agm005752680).

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 agm005752680
data_agm005752680
_cell_length_a     4.56168
_cell_length_b     7.01553
_cell_length_c     4.56300
_cell_angle_alpha  93.47913
_cell_angle_beta   117.84683
_cell_angle_gamma  93.48301
_cell_volume       128.22146
_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 0.31941 0.90070 0.41524 1.00000
  Ac2 Ac 0.66610 0.40071 0.06873 1.00000
  Ni1 Ni 0.99265 0.15094 0.74194 1.00000
  Ni2 Ni 0.99269 0.65095 0.74208 1.00000
  H1 H 0.18255 0.20884 0.13033 1.00000
  H2 H 0.80298 0.09260 0.35365 1.00000
  H3 H 0.38122 0.70889 0.93180 1.00000
  H4 H 0.96725 0.90078 0.76744 1.00000
  H5 H 0.01824 0.40079 0.71649 1.00000
  H6 H 0.60431 0.59254 0.55209 1.00000
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