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Np2Ir5Ru

Alexandria ALEX

Alex-ID: agm049355250 · Space group: Pbam (#55)

Basic Information

Formula
Np2Ir5Ru
Alex-ID
agm049355250
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
262.38
ų
Cell a
4.0012
Å
Cell b
5.7247
Å
Cell c
11.4550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ir5Ru
Np
4.00 · 25.0%
Ir
10.00 · 62.5%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-164.4996
eV
Raw total energy
-164.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
32.8172
Total magnetisation
5.6248
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

NpIr3 IrRu3 NpIr2

Computed at

2024-12-20 09:07:02

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: agm049355250).

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 agm049355250
data_agm049355250
_cell_length_a     4.00119
_cell_length_b     5.72469
_cell_length_c     11.45497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.38287
_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 0.50000 0.73983 0.62196 1.00000
  Np2 Np 0.50000 0.26017 0.37804 1.00000
  Np3 Np 0.50000 0.76017 0.12196 1.00000
  Np4 Np 0.50000 0.23983 0.87804 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.99175 0.74911 1.00000
  Ir4 Ir 0.00000 0.00825 0.25089 1.00000
  Ir5 Ir 0.00000 0.50825 0.24911 1.00000
  Ir6 Ir 0.00000 0.49175 0.75089 1.00000
  Ir7 Ir 0.50000 0.74286 0.87355 1.00000
  Ir8 Ir 0.50000 0.25714 0.12645 1.00000
  Ir9 Ir 0.50000 0.75714 0.37355 1.00000
  Ir10 Ir 0.50000 0.24286 0.62645 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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