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PaSiTcC

Alexandria ALEX

Alex-ID: agm005209345 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaSiTcC
Alex-ID
agm005209345
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
125.99
ų
Cell a
3.8126
Å
Cell b
3.8126
Å
Cell c
8.6677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiTcC
Pa
2.00 · 25.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.3970
eV/atom
Corrected total energy
-72.1989
eV
Raw total energy
-72.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
9.0677
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Pa4Si6Tc7 Pa2Si5Tc3 C PaC

Computed at

2022-07-10 10:23:12.788352

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: agm005209345).

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 agm005209345
data_agm005209345
_cell_length_a     3.81263
_cell_length_b     3.81263
_cell_length_c     8.66771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.99483
_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 0.84557 1.00000
  Pa2 Pa 0.50000 0.00000 0.15443 1.00000
  Si1 Si 0.00000 0.50000 0.32474 1.00000
  Si2 Si 0.50000 0.00000 0.67526 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.88889 1.00000
  C2 C 0.00000 0.50000 0.11111 1.00000
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