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Np2Si4Tc3

Alexandria ALEX

Alex-ID: agm005679607 · Space group: P2_1/c (#14)

Basic Information

Formula
Np2Si4Tc3
Alex-ID
agm005679607
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
290.85
ų
Cell a
6.9105
Å
Cell b
6.7409
Å
Cell c
6.6767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si4Tc3
Np
4.00 · 22.2%
Si
8.00 · 44.4%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.4505
eV/atom
Corrected total energy
-165.4522
eV
Raw total energy
-165.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
25.9535
Total magnetisation
13.7248
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Np2Si4Tc3

Computed at

2023-06-28 09:17:18.724561

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: agm005679607).

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 agm005679607
data_agm005679607
_cell_length_a     6.91054
_cell_length_b     6.74088
_cell_length_c     6.67666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.74967
_cell_volume       290.84605
_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 0.54505 0.17693 0.35000 1.00000
  Np2 Np 0.95495 0.82307 0.85000 1.00000
  Np3 Np 0.45495 0.82307 0.65000 1.00000
  Np4 Np 0.04505 0.17693 0.15000 1.00000
  Si1 Si 0.88300 0.10565 0.55445 1.00000
  Si2 Si 0.61700 0.89435 0.05445 1.00000
  Si3 Si 0.11700 0.89435 0.44555 1.00000
  Si4 Si 0.38300 0.10565 0.94555 1.00000
  Si5 Si 0.86134 0.50514 0.14884 1.00000
  Si6 Si 0.63866 0.49486 0.64884 1.00000
  Si7 Si 0.13866 0.49486 0.85116 1.00000
  Si8 Si 0.36134 0.50514 0.35116 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.76002 0.24492 0.85563 1.00000
  Tc4 Tc 0.73998 0.75508 0.35563 1.00000
  Tc5 Tc 0.23998 0.75508 0.14437 1.00000
  Tc6 Tc 0.26002 0.24492 0.64437 1.00000
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