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Np2Ge3Ir5

Alexandria ALEX

Alex-ID: agm003345641 · Space group: Ibam (#72)

Basic Information

Formula
Np2Ge3Ir5
Alex-ID
agm003345641
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
357.15
ų
Cell a
5.7464
Å
Cell b
8.3967
Å
Cell c
8.3967
Å
α angle
86.13
°
β angle
69.99
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ge3Ir5
Np
4.00 · 20.0%
Ge
6.00 · 30.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3705
eV/atom
Corrected total energy
-175.4876
eV
Raw total energy
-175.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
38.9560
Total magnetisation
12.8614
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Np2GeIr3 NpIr3 Ge5Ir4

Computed at

2022-01-30 16:14:17.147608

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: agm003345641).

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 agm003345641
data_agm003345641
_cell_length_a     5.74640
_cell_length_b     8.39673
_cell_length_c     8.39673
_cell_angle_alpha  86.13362
_cell_angle_beta   69.99019
_cell_angle_gamma  69.99019
_cell_volume       357.14631
_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 0.12860 0.61018 0.13263 1.00000
  Np2 Np 0.62860 0.13263 0.61018 1.00000
  Np3 Np 0.87140 0.38982 0.86737 1.00000
  Np4 Np 0.37140 0.86737 0.38982 1.00000
  Ge1 Ge 0.36575 0.51625 0.75226 1.00000
  Ge2 Ge 0.86575 0.75226 0.51625 1.00000
  Ge3 Ge 0.63425 0.48375 0.24774 1.00000
  Ge4 Ge 0.13425 0.24774 0.48375 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39103 0.28222 0.93572 1.00000
  Ir2 Ir 0.89103 0.93572 0.28222 1.00000
  Ir3 Ir 0.60897 0.71778 0.06428 1.00000
  Ir4 Ir 0.10897 0.06428 0.71778 1.00000
  Ir5 Ir 0.47872 0.77128 0.77128 1.00000
  Ir6 Ir 0.52128 0.22872 0.22872 1.00000
  Ir7 Ir 0.75000 0.50000 0.50000 1.00000
  Ir8 Ir 0.25000 0.50000 0.50000 1.00000
  Ir9 Ir 0.02128 0.22872 0.22872 1.00000
  Ir10 Ir 0.97872 0.77128 0.77128 1.00000
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