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Np4Sb5

Alexandria ALEX

Alex-ID: agm009614844 · Space group: Cmce (#64)

Basic Information

Formula
Np4Sb5
Alex-ID
agm009614844
Elements
2
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
501.92
ų
Cell a
8.6661
Å
Cell b
8.6661
Å
Cell c
8.0833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sb5
Np
8.00 · 44.4%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-148.3032
eV
Raw total energy
-148.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
79.7928
Total magnetisation
0.2851
μB

Additional Information

Prototype ID

A4B5_577_spg8

Decomposition

Np4Sb5

Computed at

2024-04-01 02:08:09

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: agm009614844).

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 agm009614844
data_agm009614844
_cell_length_a     8.66615
_cell_length_b     8.66615
_cell_length_c     8.08333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.23002
_cell_volume       501.92111
_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 0.69761 0.30239 0.00000 1.00000
  Np2 Np 0.19761 0.80239 0.50000 1.00000
  Np3 Np 0.30239 0.69761 0.00000 1.00000
  Np4 Np 0.80239 0.19761 0.50000 1.00000
  Np5 Np 0.63713 0.63713 0.64095 1.00000
  Np6 Np 0.36287 0.36287 0.35905 1.00000
  Np7 Np 0.86287 0.86287 0.14095 1.00000
  Np8 Np 0.13713 0.13713 0.85905 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.97548 0.69913 0.84143 1.00000
  Sb4 Sb 0.30087 0.02452 0.15857 1.00000
  Sb5 Sb 0.80087 0.52452 0.34143 1.00000
  Sb6 Sb 0.47548 0.19913 0.65857 1.00000
  Sb7 Sb 0.02452 0.30087 0.15857 1.00000
  Sb8 Sb 0.69913 0.97548 0.84143 1.00000
  Sb9 Sb 0.19913 0.47548 0.65857 1.00000
  Sb10 Sb 0.52452 0.80087 0.34143 1.00000
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