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Sr2Np(GeIr)2

Alexandria ALEX

Alex-ID: agm025317563 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Np(GeIr)2
Alex-ID
agm025317563
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.55
ų
Cell a
11.6799
Å
Cell b
11.6799
Å
Cell c
11.6799
Å
α angle
21.68
°
β angle
21.68
°
γ angle
21.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np(GeIr)2
Sr
2.00 · 28.6%
Np
1.00 · 14.3%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.4629
eV/atom
Corrected total energy
-46.5165
eV
Raw total energy
-46.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8288
Total magnetisation
3.2140
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Sr3(GeIr)4 Np2GeIr3 Sr2Ge SrGe

Computed at

2025-05-02 13:06:34

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: agm025317563).

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 agm025317563
data_agm025317563
_cell_length_a     11.67991
_cell_length_b     11.67991
_cell_length_c     11.67991
_cell_angle_alpha  21.67896
_cell_angle_beta   21.67896
_cell_angle_gamma  21.67896
_cell_volume       190.54805
_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
  Sr1 Sr 0.89081 0.89081 0.89081 1.00000
  Sr2 Sr 0.10919 0.10919 0.10919 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28324 0.28324 0.28324 1.00000
  Ge2 Ge 0.71676 0.71676 0.71676 1.00000
  Ir1 Ir 0.37827 0.37827 0.37827 1.00000
  Ir2 Ir 0.62173 0.62173 0.62173 1.00000
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