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NpSb2Ru

Alexandria ALEX

Alex-ID: agm088042610 · Space group: I4/mmm (#139)

Basic Information

Formula
NpSb2Ru
Alex-ID
agm088042610
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.45
ų
Cell a
9.7820
Å
Cell b
9.7820
Å
Cell c
9.7820
Å
α angle
153.94
°
β angle
153.94
°
γ angle
37.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSb2Ru
Np
2.00 · 25.0%
Sb
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-62.9189
eV
Raw total energy
-62.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
23.5935
Total magnetisation
7.4079
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

NpSbRu Sb2Ru Np4Sb5

Computed at

2025-03-23 07:31:01

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: agm088042610).

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 agm088042610
data_agm088042610
_cell_length_a     9.78204
_cell_length_b     9.78204
_cell_length_c     9.78204
_cell_angle_alpha  153.93536
_cell_angle_beta   153.93536
_cell_angle_gamma  37.19357
_cell_volume       180.44896
_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 0.37228 0.37228 0.00000 1.00000
  Np2 Np 0.62772 0.62772 0.00000 1.00000
  Sb1 Sb 0.16850 0.16850 0.00000 1.00000
  Sb2 Sb 0.83150 0.83150 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
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