Navigation

HEAS Data Platform · Materials Science Database

NpSiGe

Alexandria ALEX

Alex-ID: agm005642873 · Space group: Immm (#71)

Basic Information

Formula
NpSiGe
Alex-ID
agm005642873
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.18
ų
Cell a
4.1414
Å
Cell b
5.6870
Å
Cell c
5.6870
Å
α angle
82.67
°
β angle
68.65
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSiGe
Np
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1390
eV/atom
Corrected total energy
-46.7960
eV
Raw total energy
-46.7960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.6935
Total magnetisation
8.0956
μB

Additional Information

Prototype ID

ABC_2306_spg44

Decomposition

NpSi3 NpSi NpGe3

Computed at

2023-06-18 11:08:14.283509

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: agm005642873).

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 agm005642873
data_agm005642873
_cell_length_a     4.14137
_cell_length_b     5.68704
_cell_length_c     5.68704
_cell_angle_alpha  82.66626
_cell_angle_beta   68.64742
_cell_angle_gamma  68.64742
_cell_volume       116.18296
_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 0.24786 0.25214 0.25214 1.00000
  Np2 Np 0.75214 0.74786 0.74786 1.00000
  Si1 Si 0.00000 0.84378 0.15622 1.00000
  Si2 Si 1.00000 0.15622 0.84378 1.00000
  Ge1 Ge 0.50000 0.67385 0.32615 1.00000
  Ge2 Ge 0.50000 0.32615 0.67385 1.00000
Get direct link