Navigation

HEAS Data Platform · Materials Science Database

Np2Ge4Ir3

Alexandria ALEX

Alex-ID: agm005660163 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Np2Ge4Ir3
Alex-ID
agm005660163
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
317.61
ų
Cell a
5.7440
Å
Cell b
7.5295
Å
Cell c
7.8853
Å
α angle
90.00
°
β angle
111.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ge4Ir3
Np
4.00 · 22.2%
Ge
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-149.5254
eV
Raw total energy
-149.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
34.1531
Total magnetisation
14.8380
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Np2Ge5Ir3 Np2GeIr3

Computed at

2023-06-27 02:46:02.153826

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: agm005660163).

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 agm005660163
data_agm005660163
_cell_length_a     5.74405
_cell_length_b     7.52952
_cell_length_c     7.88529
_cell_angle_alpha  90.00000
_cell_angle_beta   111.35993
_cell_angle_gamma  90.00000
_cell_volume       317.61221
_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 0.10527 0.59000 0.21054 1.00000
  Np2 Np 0.89473 0.41000 0.78946 1.00000
  Np3 Np 0.39473 0.09000 0.78946 1.00000
  Np4 Np 0.60527 0.91000 0.21054 1.00000
  Ge1 Ge 0.69094 0.75000 0.88187 1.00000
  Ge2 Ge 0.80906 0.25000 0.11813 1.00000
  Ge3 Ge 0.30906 0.25000 0.11813 1.00000
  Ge4 Ge 0.19094 0.75000 0.88187 1.00000
  Ge5 Ge 0.17990 0.97507 0.35981 1.00000
  Ge6 Ge 0.82010 0.02493 0.64019 1.00000
  Ge7 Ge 0.32010 0.47507 0.64019 1.00000
  Ge8 Ge 0.67990 0.52493 0.35981 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.51942 0.75000 0.53883 1.00000
  Ir4 Ir 0.98058 0.25000 0.46117 1.00000
  Ir5 Ir 0.48058 0.25000 0.46117 1.00000
  Ir6 Ir 0.01942 0.75000 0.53883 1.00000
Get direct link