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Np2CrGe4Ir3

Alexandria ALEX

Alex-ID: agm004512489 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Np2CrGe4Ir3
Alex-ID
agm004512489
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
181.29
ų
Cell a
4.1914
Å
Cell b
4.1914
Å
Cell c
10.3197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2CrGe4Ir3
Np
2.00 · 20.0%
Cr
1.00 · 10.0%
Ge
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3183
eV/atom
Corrected total energy
-83.7399
eV
Raw total energy
-83.7399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.6974
Total magnetisation
9.7513
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Np2Ge5Ir3 Cr3Ge Np2GeIr3

Computed at

2022-06-21 04:14:33.874212

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: agm004512489).

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 agm004512489
data_agm004512489
_cell_length_a     4.19137
_cell_length_b     4.19137
_cell_length_c     10.31972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.29259
_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 0.00000 0.25058 1.00000
  Np2 Np 0.00000 0.50000 0.74942 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.63350 1.00000
  Ge4 Ge 0.00000 0.50000 0.36650 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87063 1.00000
  Ir3 Ir 0.00000 0.50000 0.12937 1.00000
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