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AcNi2H7

Alexandria ALEX

Alex-ID: agm006199810 · Space group: C2/m (#12)

Basic Information

Formula
AcNi2H7
Alex-ID
agm006199810
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.10
ų
Cell a
4.6302
Å
Cell b
6.7593
Å
Cell c
6.7595
Å
α angle
39.55
°
β angle
44.12
°
γ angle
44.12
°

Composition

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

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-42.1755
eV
Raw total energy
-42.1755
eV

Electronic Structure

Indirect band gap
0.0876
eV
Direct band gap
0.3393
eV
DOS at Fermi level
0.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_523_spg12

Decomposition

Ac(NiH3)2 H2

Computed at

2024-02-01 10:26:10

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: agm006199810).

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 agm006199810
data_agm006199810
_cell_length_a     4.63018
_cell_length_b     6.75934
_cell_length_c     6.75952
_cell_angle_alpha  39.54750
_cell_angle_beta   44.12391
_cell_angle_gamma  44.12346
_cell_volume       87.09836
_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
  Ni1 Ni 0.21109 0.68607 0.68607 1.00000
  Ni2 Ni 0.78891 0.31393 0.31393 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.86900 0.93594 0.50166 1.00000
  H3 H 0.36002 0.36522 0.36522 1.00000
  H4 H 0.63998 0.63478 0.63478 1.00000
  H5 H 0.13100 0.49834 0.06406 1.00000
  H6 H 0.86900 0.50166 0.93594 1.00000
  H7 H 0.13100 0.06406 0.49834 1.00000
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