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Pa2Si4Tc3

Alexandria ALEX

Alex-ID: agm005679635 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa2Si4Tc3
Alex-ID
agm005679635
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
299.27
ų
Cell a
6.9502
Å
Cell b
6.8352
Å
Cell c
6.7372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Si4Tc3
Pa
4.00 · 22.2%
Si
8.00 · 44.4%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.6045
eV/atom
Corrected total energy
-154.4564
eV
Raw total energy
-154.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Pa2Si2Tc Pa2Si5Tc3 Pa4Si6Tc7

Computed at

2023-06-28 09:07:52.339219

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: agm005679635).

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 agm005679635
data_agm005679635
_cell_length_a     6.95024
_cell_length_b     6.83516
_cell_length_c     6.73720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.76464
_cell_volume       299.26802
_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 0.54923 0.18900 0.33574 1.00000
  Pa2 Pa 0.95077 0.81100 0.83574 1.00000
  Pa3 Pa 0.45077 0.81100 0.66426 1.00000
  Pa4 Pa 0.04923 0.18900 0.16426 1.00000
  Si1 Si 0.87652 0.10636 0.56337 1.00000
  Si2 Si 0.62348 0.89364 0.06337 1.00000
  Si3 Si 0.12348 0.89364 0.43663 1.00000
  Si4 Si 0.37652 0.10636 0.93663 1.00000
  Si5 Si 0.86519 0.51834 0.15063 1.00000
  Si6 Si 0.63481 0.48166 0.65063 1.00000
  Si7 Si 0.13481 0.48166 0.84937 1.00000
  Si8 Si 0.36519 0.51834 0.34937 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.75878 0.23808 0.86611 1.00000
  Tc4 Tc 0.74122 0.76192 0.36611 1.00000
  Tc5 Tc 0.24122 0.76192 0.13389 1.00000
  Tc6 Tc 0.25878 0.23808 0.63389 1.00000
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