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PaSeIBr

Alexandria ALEX

Alex-ID: agm005209972 · Space group: R3m (#160)

Basic Information

Formula
PaSeIBr
Alex-ID
agm005209972
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
157.37
ų
Cell a
4.7668
Å
Cell b
4.7679
Å
Cell c
8.4526
Å
α angle
73.71
°
β angle
73.62
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSeIBr
Pa
1.00 · 25.0%
Se
1.00 · 25.0%
I
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-1.0959
eV/atom
Corrected total energy
-20.5957
eV
Raw total energy
-20.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.5356
Total magnetisation
1.0020
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

PaI4 PaBr4 PaSe2

Computed at

2022-07-10 18:00:05.197824

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: agm005209972).

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 agm005209972
data_agm005209972
_cell_length_a     4.76678
_cell_length_b     4.76790
_cell_length_c     8.45264
_cell_angle_alpha  73.71072
_cell_angle_beta   73.62220
_cell_angle_gamma  60.00777
_cell_volume       157.36503
_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 0.10831 0.39286 0.39052 1.00000
  Se1 Se 0.75216 0.03693 0.45875 1.00000
  I1 I 0.52304 0.80619 0.14773 1.00000
  Br1 Br 0.99457 0.28107 0.72980 1.00000
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