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NpSiTc

Alexandria ALEX

Alex-ID: agm005684755 · Space group: Cmcm (#63)

Basic Information

Formula
NpSiTc
Alex-ID
agm005684755
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
101.09
ų
Cell a
4.1683
Å
Cell b
4.3423
Å
Cell c
5.9612
Å
α angle
90.00
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSiTc
Np
2.00 · 33.3%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-59.4562
eV
Raw total energy
-59.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4433
Total magnetisation
4.3412
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Np2Si Np4Si6Tc7 Np

Computed at

2023-06-18 11:17:25.330565

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: agm005684755).

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 agm005684755
data_agm005684755
_cell_length_a     4.16831
_cell_length_b     4.34233
_cell_length_c     5.96122
_cell_angle_alpha  89.99751
_cell_angle_beta   110.46400
_cell_angle_gamma  89.99986
_cell_volume       101.08975
_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 0.68507 0.61553 0.83268 1.00000
  Np2 Np 0.54503 0.11548 0.55295 1.00000
  Si1 Si 0.24694 0.11548 0.95641 1.00000
  Si2 Si 0.98316 0.61546 0.42923 1.00000
  Tc1 Tc 0.36762 0.61545 0.19810 1.00000
  Tc2 Tc 0.86248 0.11547 0.18753 1.00000
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