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Np2Si7Tc12

Alexandria ALEX

Alex-ID: agm005662422 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Np2Si7Tc12
Alex-ID
agm005662422
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
310.89
ų
Cell a
3.0523
Å
Cell b
10.8449
Å
Cell c
10.8449
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si7Tc12
Np
2.00 · 9.5%
Si
7.00 · 33.3%
Tc
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-194.9378
eV
Raw total energy
-194.9378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
24.0591
Total magnetisation
3.7857
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

SiTc2 Np4Si6Tc7 Tc

Computed at

2023-06-21 09:30:52.855975

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: agm005662422).

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 agm005662422
data_agm005662422
_cell_length_a     3.05230
_cell_length_b     10.84487
_cell_length_c     10.84491
_cell_angle_alpha  120.00007
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       310.89091
_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 0.24393 0.33333 0.66667 1.00000
  Np2 Np 0.75607 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.25478 0.88375 0.30148 1.00000
  Si3 Si 0.25478 0.41773 0.11625 1.00000
  Si4 Si 0.25478 0.69852 0.58227 1.00000
  Si5 Si 0.74522 0.11625 0.69852 1.00000
  Si6 Si 0.74522 0.58227 0.88375 1.00000
  Si7 Si 0.74522 0.30148 0.41773 1.00000
  Tc1 Tc 0.24995 0.62954 0.08142 1.00000
  Tc2 Tc 0.24995 0.45187 0.37046 1.00000
  Tc3 Tc 0.24995 0.91858 0.54813 1.00000
  Tc4 Tc 0.75005 0.37046 0.91858 1.00000
  Tc5 Tc 0.75005 0.54813 0.62954 1.00000
  Tc6 Tc 0.75005 0.08142 0.45187 1.00000
  Tc7 Tc 0.24623 0.11259 0.25181 1.00000
  Tc8 Tc 0.24623 0.13922 0.88741 1.00000
  Tc9 Tc 0.24623 0.74819 0.86078 1.00000
  Tc10 Tc 0.75377 0.88741 0.74819 1.00000
  Tc11 Tc 0.75377 0.86078 0.11259 1.00000
  Tc12 Tc 0.75377 0.25181 0.13922 1.00000
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