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NpTa(NiH4)2

Alexandria ALEX

Alex-ID: agm007402001 · Space group: R-3m (#166)

Basic Information

Formula
NpTa(NiH4)2
Alex-ID
agm007402001
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.55
ų
Cell a
6.0618
Å
Cell b
6.0618
Å
Cell c
6.0618
Å
α angle
42.64
°
β angle
42.64
°
γ angle
42.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa(NiH4)2
Np
1.00 · 8.3%
Ta
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-63.8897
eV
Raw total energy
-63.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.8149
Total magnetisation
4.0224
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

TaH2 Np(NiH3)2

Computed at

2024-10-14 16:26:37.124632

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: agm007402001).

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 agm007402001
data_agm007402001
_cell_length_a     6.06177
_cell_length_b     6.06177
_cell_length_c     6.06177
_cell_angle_alpha  42.63502
_cell_angle_beta   42.63502
_cell_angle_gamma  42.63502
_cell_volume       92.55338
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.21656 0.21656 0.21656 1.00000
  Ni2 Ni 0.78344 0.78344 0.78344 1.00000
  H1 H 0.12666 0.12666 0.12666 1.00000
  H2 H 0.90115 0.45129 0.45129 1.00000
  H3 H 0.87334 0.87334 0.87334 1.00000
  H4 H 0.45129 0.45129 0.90115 1.00000
  H5 H 0.54871 0.54871 0.09885 1.00000
  H6 H 0.45129 0.90115 0.45129 1.00000
  H7 H 0.54871 0.09885 0.54871 1.00000
  H8 H 0.09885 0.54871 0.54871 1.00000
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