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Np6Ga8Sb

Alexandria ALEX

Alex-ID: agm072931492 · Space group: P-1 (#2)

Basic Information

Formula
Np6Ga8Sb
Alex-ID
agm072931492
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.27
ų
Cell a
7.3948
Å
Cell b
7.3651
Å
Cell c
7.5621
Å
α angle
59.80
°
β angle
63.14
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Ga8Sb
Np
6.00 · 40.0%
Ga
8.00 · 53.3%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-106.6617
eV
Raw total energy
-106.6617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
31.1811
Total magnetisation
8.1577
μB

Additional Information

Prototype ID

AB6C8_351_spg2

Decomposition

Np2Ga Np2Sb NpGa3

Computed at

2024-10-06 10:11:22.327789

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: agm072931492).

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 agm072931492
data_agm072931492
_cell_length_a     7.39479
_cell_length_b     7.36509
_cell_length_c     7.56209
_cell_angle_alpha  59.79990
_cell_angle_beta   63.13909
_cell_angle_gamma  61.90301
_cell_volume       301.27333
_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 0.68957 0.37824 0.84742 1.00000
  Np2 Np 0.63865 0.78307 0.68637 1.00000
  Np3 Np 0.15166 0.63945 0.91677 1.00000
  Np4 Np 0.31043 0.62176 0.15258 1.00000
  Np5 Np 0.36135 0.21693 0.31363 1.00000
  Np6 Np 0.84834 0.36055 0.08323 1.00000
  Ga1 Ga 0.65870 0.83538 0.04570 1.00000
  Ga2 Ga 0.34130 0.16462 0.95430 1.00000
  Ga3 Ga 0.15845 0.06973 0.80621 1.00000
  Ga4 Ga 0.53976 0.29526 0.54106 1.00000
  Ga5 Ga 0.10377 0.49480 0.61683 1.00000
  Ga6 Ga 0.84155 0.93027 0.19379 1.00000
  Ga7 Ga 0.46024 0.70474 0.45894 1.00000
  Ga8 Ga 0.89623 0.50520 0.38317 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
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