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NpGa3Ni

Alexandria ALEX

Alex-ID: agm005807655 · Space group: I4mm (#107)

Basic Information

Formula
NpGa3Ni
Alex-ID
agm005807655
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.94
ų
Cell a
4.1712
Å
Cell b
4.1712
Å
Cell c
5.9017
Å
α angle
110.70
°
β angle
110.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa3Ni
Np
1.00 · 20.0%
Ga
3.00 · 60.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-29.0488
eV
Raw total energy
-29.0488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3008
Total magnetisation
3.8063
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

NpGa4Ni Ga3Ni2 Np

Computed at

2023-07-04 22:17:31.757753

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: agm005807655).

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 agm005807655
data_agm005807655
_cell_length_a     4.17118
_cell_length_b     4.17118
_cell_length_c     5.90167
_cell_angle_alpha  110.69539
_cell_angle_beta   110.69327
_cell_angle_gamma  90.00118
_cell_volume       88.93892
_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 0.00645 0.00647 0.01291 1.00000
  Ga1 Ga 0.25816 0.75816 0.51630 1.00000
  Ga2 Ga 0.75814 0.25813 0.51630 1.00000
  Ga3 Ga 0.42123 0.42126 0.84249 1.00000
  Ni1 Ni 0.64627 0.64624 0.29251 1.00000
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