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NpSi2Ge

Alexandria ALEX

Alex-ID: agm005649730 · Space group: Imma (#74)

Basic Information

Formula
NpSi2Ge
Alex-ID
agm005649730
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
141.57
ų
Cell a
5.7856
Å
Cell b
5.7674
Å
Cell c
5.7674
Å
α angle
83.47
°
β angle
59.90
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSi2Ge
Np
2.00 · 25.0%
Si
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-57.5501
eV
Raw total energy
-57.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.8777
Total magnetisation
6.4980
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

NpSi3 NpGe3

Computed at

2023-07-14 17:42:36.641413

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: agm005649730).

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 agm005649730
data_agm005649730
_cell_length_a     5.78561
_cell_length_b     5.76742
_cell_length_c     5.76742
_cell_angle_alpha  83.46586
_cell_angle_beta   59.89562
_cell_angle_gamma  59.89562
_cell_volume       141.56997
_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 0.25000 0.20196 0.29804 1.00000
  Np2 Np 0.75000 0.79804 0.70196 1.00000
  Si1 Si 0.18978 0.31022 0.81022 1.00000
  Si2 Si 0.31022 0.68978 0.18978 1.00000
  Si3 Si 0.81022 0.68978 0.18978 1.00000
  Si4 Si 0.68978 0.31022 0.81022 1.00000
  Ge1 Ge 0.75000 0.19351 0.30649 1.00000
  Ge2 Ge 0.25000 0.80649 0.69351 1.00000
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