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Np3Ge2Ir7

Alexandria ALEX

Alex-ID: agm024480354 · Space group: R-3m (#166)

Basic Information

Formula
Np3Ge2Ir7
Alex-ID
agm024480354
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.93
ų
Cell a
5.4663
Å
Cell b
5.4656
Å
Cell c
8.7730
Å
α angle
90.03
°
β angle
108.08
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ge2Ir7
Np
3.00 · 25.0%
Ge
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-114.7084
eV
Raw total energy
-114.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.8661
Total magnetisation
10.3424
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Np2GeIr3 NpIr3 Ge5Ir4

Computed at

2025-05-16 09:59:01

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: agm024480354).

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 agm024480354
data_agm024480354
_cell_length_a     5.46629
_cell_length_b     5.46563
_cell_length_c     8.77297
_cell_angle_alpha  90.02575
_cell_angle_beta   108.07600
_cell_angle_gamma  119.98835
_cell_volume       211.92869
_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
  Np2 Np 0.28001 0.14036 0.42161 1.00000
  Np3 Np 0.71999 0.85964 0.57839 1.00000
  Ge1 Ge 0.66861 0.33462 0.00471 1.00000
  Ge2 Ge 0.33139 0.66538 0.99529 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.65888 0.07703 0.24409 1.00000
  Ir3 Ir 0.16454 0.58284 0.24299 1.00000
  Ir4 Ir 0.65939 0.58311 0.24459 1.00000
  Ir5 Ir 0.34112 0.92297 0.75591 1.00000
  Ir6 Ir 0.34061 0.41689 0.75541 1.00000
  Ir7 Ir 0.83546 0.41716 0.75701 1.00000
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