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NpSbAs2Ru5

Alexandria ALEX

Alex-ID: agm005170135 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NpSbAs2Ru5
Alex-ID
agm005170135
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.31
ų
Cell a
3.9734
Å
Cell b
3.9734
Å
Cell c
11.1037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSbAs2Ru5
Np
1.00 · 11.1%
Sb
1.00 · 11.1%
As
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3980
eV/atom
Formation energy
0.0936
eV/atom
Corrected total energy
-71.8987
eV
Raw total energy
-71.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6900
Total magnetisation
3.1145
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Sb2Ru Np(As2Ru3)2 Np4As6Ru7 Ru

Computed at

2023-01-06 15:24:08.718267

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: agm005170135).

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 agm005170135
data_agm005170135
_cell_length_a     3.97344
_cell_length_b     3.97344
_cell_length_c     11.10369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.30746
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.28282 1.00000
  As2 As 0.50000 0.50000 0.71718 1.00000
  Ru1 Ru 0.00000 0.50000 0.15855 1.00000
  Ru2 Ru 0.50000 0.00000 0.15855 1.00000
  Ru3 Ru 0.00000 0.50000 0.84145 1.00000
  Ru4 Ru 0.50000 0.00000 0.84145 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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