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NpSb3

Alexandria ALEX

Alex-ID: agm005283833 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NpSb3
Alex-ID
agm005283833
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
208.54
ų
Cell a
6.4571
Å
Cell b
6.4571
Å
Cell c
5.7756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSb3
Np
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-51.7089
eV
Raw total energy
-51.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1049
Total magnetisation
7.6955
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

NpSb2 Sb

Computed at

2023-04-21 02:10:27.167516

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: agm005283833).

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 agm005283833
data_agm005283833
_cell_length_a     6.45708
_cell_length_b     6.45708
_cell_length_c     5.77560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.54490
_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 0.33333 0.66667 0.75000 1.00000
  Np2 Np 0.66667 0.33333 0.25000 1.00000
  Sb1 Sb 0.17340 0.34681 0.25000 1.00000
  Sb2 Sb 0.65319 0.82660 0.25000 1.00000
  Sb3 Sb 0.17340 0.82660 0.25000 1.00000
  Sb4 Sb 0.82660 0.65319 0.75000 1.00000
  Sb5 Sb 0.34681 0.17340 0.75000 1.00000
  Sb6 Sb 0.82660 0.17340 0.75000 1.00000
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