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PaSiBr

Alexandria ALEX

Alex-ID: agm003604697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PaSiBr
Alex-ID
agm003604697
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.66
ų
Cell a
4.0509
Å
Cell b
4.0509
Å
Cell c
11.5427
Å
α angle
90.09
°
β angle
100.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiBr
Pa
2.00 · 33.3%
Si
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.8980
eV/atom
Corrected total energy
-38.5773
eV
Raw total energy
-38.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.3127
Total magnetisation
1.3708
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Pa5Si4 PaSi2 PaBr4

Computed at

2022-03-10 02:23:15.278993

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: agm003604697).

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 agm003604697
data_agm003604697
_cell_length_a     4.05091
_cell_length_b     4.05091
_cell_length_c     11.54269
_cell_angle_alpha  90.08710
_cell_angle_beta   100.01676
_cell_angle_gamma  120.00348
_cell_volume       160.65899
_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 0.89534 0.44696 0.34230 1.00000
  Pa2 Pa 0.10466 0.55304 0.65770 1.00000
  Si1 Si 0.33220 0.16607 0.49828 1.00000
  Si2 Si 0.66780 0.83393 0.50172 1.00000
  Br1 Br 0.55475 0.27895 0.83370 1.00000
  Br2 Br 0.44525 0.72105 0.16630 1.00000
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