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PaSiTcN

Alexandria ALEX

Alex-ID: agm005202955 · Space group: P4/nmm (#129)

Basic Information

Formula
PaSiTcN
Alex-ID
agm005202955
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
129.16
ų
Cell a
4.0449
Å
Cell b
4.0449
Å
Cell c
7.8941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiTcN
Pa
2.00 · 25.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-1.0630
eV/atom
Corrected total energy
-74.9846
eV
Raw total energy
-74.9846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4134
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pa2N3 SiTc Si7Tc4 Pa4Si6Tc7

Computed at

2022-08-07 14:55:07.541831

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: agm005202955).

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 agm005202955
data_agm005202955
_cell_length_a     4.04492
_cell_length_b     4.04492
_cell_length_c     7.89414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.15880
_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
  Pa1 Pa 0.00000 0.50000 0.85874 1.00000
  Pa2 Pa 0.50000 0.00000 0.14126 1.00000
  Si1 Si 0.50000 0.00000 0.66762 1.00000
  Si2 Si 0.00000 0.50000 0.33238 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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