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ThNpSi4

Alexandria ALEX

Alex-ID: agm069439166 · Space group: I-4m2 (#119)

Basic Information

Formula
ThNpSi4
Alex-ID
agm069439166
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
116.76
ų
Cell a
7.6795
Å
Cell b
7.6795
Å
Cell c
7.6795
Å
α angle
149.44
°
β angle
149.44
°
γ angle
43.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNpSi4
Th
1.00 · 16.7%
Np
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.4296
eV/atom
Corrected total energy
-44.6328
eV
Raw total energy
-44.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.9535
Total magnetisation
3.9085
μB

Additional Information

Prototype ID

ABC4_579_spg44

Decomposition

NpSi3 ThSi2 NpSi

Computed at

2025-04-16 04:26:04

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: agm069439166).

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 agm069439166
data_agm069439166
_cell_length_a     7.67945
_cell_length_b     7.67945
_cell_length_c     7.67945
_cell_angle_alpha  149.43919
_cell_angle_beta   149.43919
_cell_angle_gamma  43.76524
_cell_volume       116.75588
_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
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.91895 0.91895 0.00000 1.00000
  Si2 Si 0.83551 0.33551 0.50000 1.00000
  Si3 Si 0.08105 0.08105 0.00000 1.00000
  Si4 Si 0.66449 0.16449 0.50000 1.00000
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