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AcNi2H7

Alexandria ALEX

Alex-ID: agm006200853 · Space group: P1 (#1)

Basic Information

Formula
AcNi2H7
Alex-ID
agm006200853
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.48
ų
Cell a
4.5484
Å
Cell b
6.5485
Å
Cell c
4.4920
Å
α angle
133.57
°
β angle
61.98
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNi2H7
H
7.00 · 70.0%
Ac
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.4114
eV/atom
Corrected total energy
-42.4688
eV
Raw total energy
-42.4688
eV

Electronic Structure

Indirect band gap
0.1304
eV
Direct band gap
0.3128
eV
DOS at Fermi level
0.0977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_523_spg12

Decomposition

Ac(NiH3)2 H2

Computed at

2023-11-23 21:05:17

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: agm006200853).

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 agm006200853
data_agm006200853
_cell_length_a     4.54838
_cell_length_b     6.54849
_cell_length_c     4.49199
_cell_angle_alpha  133.57252
_cell_angle_beta   61.97841
_cell_angle_gamma  110.73001
_cell_volume       85.47541
_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
  H1 H 0.94927 0.89671 0.26781 1.00000
  H2 H 0.98172 0.86830 0.79328 1.00000
  H3 H 0.42374 0.66668 0.78701 1.00000
  H4 H 0.32207 0.26197 0.18049 1.00000
  H5 H 0.43680 0.73532 0.40954 1.00000
  H6 H 0.50021 0.06460 0.26401 1.00000
  H7 H 0.69678 0.46008 0.73639 1.00000
  Ac1 Ac 0.97094 0.37750 0.01710 1.00000
  Ni1 Ni 0.29210 0.93671 0.94449 1.00000
  Ni2 Ni 0.65877 0.78951 0.06803 1.00000
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