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NpNb2Ir9

Alexandria ALEX

Alex-ID: agm047465296 · Space group: P4/mmm (#123)

Basic Information

Formula
NpNb2Ir9
Alex-ID
agm047465296
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.65
ų
Cell a
3.9621
Å
Cell b
3.9621
Å
Cell c
11.9536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb2Ir9
Np
1.00 · 8.3%
Nb
2.00 · 16.7%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.4991
eV/atom
Corrected total energy
-118.8183
eV
Raw total energy
-118.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3543
Total magnetisation
-1.8438
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

NpIr3 NbIr3

Computed at

2024-10-27 05:20:38.013075

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: agm047465296).

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 agm047465296
data_agm047465296
_cell_length_a     3.96214
_cell_length_b     3.96214
_cell_length_c     11.95363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.65495
_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 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.33585 1.00000
  Nb2 Nb 0.00000 0.00000 0.66415 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.33725 1.00000
  Ir3 Ir 0.50000 0.50000 0.66275 1.00000
  Ir4 Ir 0.50000 0.00000 0.17500 1.00000
  Ir5 Ir 0.50000 0.00000 0.50000 1.00000
  Ir6 Ir 0.50000 0.00000 0.82500 1.00000
  Ir7 Ir 0.00000 0.50000 0.17500 1.00000
  Ir8 Ir 0.00000 0.50000 0.50000 1.00000
  Ir9 Ir 0.00000 0.50000 0.82500 1.00000
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