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PaBe(SiTc)2

Alexandria ALEX

Alex-ID: agm004748633 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaBe(SiTc)2
Alex-ID
agm004748633
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
96.36
ų
Cell a
4.2955
Å
Cell b
4.2955
Å
Cell c
5.2224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBe(SiTc)2
Pa
1.00 · 16.7%
Be
1.00 · 16.7%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7425
eV/atom
Formation energy
0.1371
eV/atom
Corrected total energy
-43.9803
eV
Raw total energy
-43.9803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1247
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Pa3(BeSi2)2 Pa2Si5Tc3 Pa4Si6Tc7 Be2Tc

Computed at

2022-07-11 18:49:52.833085

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: agm004748633).

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 agm004748633
data_agm004748633
_cell_length_a     4.29552
_cell_length_b     4.29552
_cell_length_c     5.22240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.36093
_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 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.73493 1.00000
  Tc2 Tc 0.50000 0.50000 0.26507 1.00000
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