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AcNp(NiH3)2

Alexandria ALEX

Alex-ID: agm007809275 · Space group: C2/c (#15)

Basic Information

Formula
AcNp(NiH3)2
Alex-ID
agm007809275
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.87
ų
Cell a
5.9875
Å
Cell b
5.9875
Å
Cell c
7.7832
Å
α angle
66.98
°
β angle
66.98
°
γ angle
84.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNp(NiH3)2
Ac
2.00 · 10.0%
Np
2.00 · 10.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-101.8201
eV
Raw total energy
-101.8200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
15.8457
Total magnetisation
7.4421
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

AcH3 Ac(NiH3)2 NpNi NpH3

Computed at

2024-05-29 08:39:06.331044

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: agm007809275).

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 agm007809275
data_agm007809275
_cell_length_a     5.98750
_cell_length_b     5.98750
_cell_length_c     7.78324
_cell_angle_alpha  66.97856
_cell_angle_beta   66.97856
_cell_angle_gamma  84.34492
_cell_volume       235.86770
_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 0.86797 0.13203 0.75000 1.00000
  Ac2 Ac 0.13203 0.86797 0.25000 1.00000
  Np1 Np 0.38583 0.61417 0.75000 1.00000
  Np2 Np 0.61417 0.38583 0.25000 1.00000
  Ni1 Ni 0.12079 0.37171 0.25742 1.00000
  Ni2 Ni 0.62829 0.87921 0.24258 1.00000
  Ni3 Ni 0.87921 0.62829 0.74258 1.00000
  Ni4 Ni 0.37171 0.12079 0.75742 1.00000
  H1 H 0.18655 0.89511 0.88636 1.00000
  H2 H 0.10489 0.81345 0.61364 1.00000
  H3 H 0.81345 0.10489 0.11364 1.00000
  H4 H 0.89511 0.18655 0.38636 1.00000
  H5 H 0.39989 0.21023 0.92208 1.00000
  H6 H 0.78977 0.60011 0.57792 1.00000
  H7 H 0.60011 0.78977 0.07792 1.00000
  H8 H 0.21023 0.39989 0.42208 1.00000
  H9 H 0.54964 0.33433 0.57909 1.00000
  H10 H 0.66567 0.45036 0.92091 1.00000
  H11 H 0.45036 0.66567 0.42091 1.00000
  H12 H 0.33433 0.54964 0.07909 1.00000
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