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Pa2Si7Tc12

Alexandria ALEX

Alex-ID: agm005662429 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Si7Tc12
Alex-ID
agm005662429
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
326.13
ų
Cell a
3.9830
Å
Cell b
9.7236
Å
Cell c
9.7236
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Si7Tc12
Pa
2.00 · 9.5%
Si
7.00 · 33.3%
Tc
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.3924
eV/atom
Corrected total energy
-189.5918
eV
Raw total energy
-189.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.1090
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B7C12_38_spg174

Decomposition

Pa4Si6Tc7 Pa(SiTc2)2 SiTc2

Computed at

2023-06-21 09:28:14.051305

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: agm005662429).

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 agm005662429
data_agm005662429
_cell_length_a     3.98299
_cell_length_b     9.72360
_cell_length_c     9.72360
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.13289
_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 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.05754 0.79516 1.00000
  Si3 Si 0.00000 0.73762 0.94246 1.00000
  Si4 Si 0.00000 0.20484 0.26238 1.00000
  Si5 Si 0.50000 0.64454 0.56281 1.00000
  Si6 Si 0.50000 0.91827 0.35546 1.00000
  Si7 Si 0.50000 0.43719 0.08173 1.00000
  Tc1 Tc 0.50000 0.92138 0.61355 1.00000
  Tc2 Tc 0.50000 0.69217 0.07862 1.00000
  Tc3 Tc 0.50000 0.38645 0.30783 1.00000
  Tc4 Tc 0.50000 0.23798 0.78056 1.00000
  Tc5 Tc 0.50000 0.54258 0.76202 1.00000
  Tc6 Tc 0.50000 0.21944 0.45742 1.00000
  Tc7 Tc 0.00000 0.04520 0.53490 1.00000
  Tc8 Tc 0.00000 0.48970 0.95480 1.00000
  Tc9 Tc 0.00000 0.46510 0.51030 1.00000
  Tc10 Tc 0.00000 0.77241 0.71772 1.00000
  Tc11 Tc 0.00000 0.94531 0.22759 1.00000
  Tc12 Tc 0.00000 0.28228 0.05469 1.00000
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