Navigation

HEAS Data Platform · Materials Science Database

Pa3Si8Tc3

Alexandria ALEX

Alex-ID: agm003375889 · Space group: Immm (#71)

Basic Information

Formula
Pa3Si8Tc3
Alex-ID
agm003375889
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.52
ų
Cell a
4.1505
Å
Cell b
7.8125
Å
Cell c
7.8125
Å
α angle
79.08
°
β angle
74.60
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si8Tc3
Pa
3.00 · 21.4%
Si
8.00 · 57.1%
Tc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.4853
eV/atom
Corrected total energy
-109.7717
eV
Raw total energy
-109.7717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
9.6609
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C8_26_spg71

Decomposition

Pa2Si5Tc3 PaSi2 Si7Tc4

Computed at

2022-02-09 00:28:20.569949

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: agm003375889).

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 agm003375889
data_agm003375889
_cell_length_a     4.15045
_cell_length_b     7.81254
_cell_length_c     7.81254
_cell_angle_alpha  79.07762
_cell_angle_beta   74.59574
_cell_angle_gamma  74.59574
_cell_volume       233.51661
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.81979 0.18021 0.18021 1.00000
  Pa3 Pa 0.18021 0.81979 0.81979 1.00000
  Si1 Si 0.62592 0.09353 0.65462 1.00000
  Si2 Si 0.37408 0.90647 0.34538 1.00000
  Si3 Si 0.62592 0.65462 0.09353 1.00000
  Si4 Si 0.37408 0.34538 0.90647 1.00000
  Si5 Si 0.83562 0.79390 0.53485 1.00000
  Si6 Si 0.16438 0.20610 0.46515 1.00000
  Si7 Si 0.83562 0.53485 0.79390 1.00000
  Si8 Si 0.16438 0.46515 0.20610 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.78549 0.21451 1.00000
  Tc3 Tc 0.00000 0.21451 0.78549 1.00000
Get direct link