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Pa3IBr7

Alexandria ALEX

Alex-ID: agm005960989 · Space group: P3m1 (#156)

Basic Information

Formula
Pa3IBr7
Alex-ID
agm005960989
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
405.53
ų
Cell a
7.7305
Å
Cell b
7.7830
Å
Cell c
7.7830
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3IBr7
Pa
3.00 · 27.3%
I
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.2134
eV/atom
Corrected total energy
-55.1040
eV
Raw total energy
-55.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
4.6348
Total magnetisation
6.7102
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

PaI3 Pa PaBr4

Computed at

2023-08-11 14:14:00.419804

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: agm005960989).

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 agm005960989
data_agm005960989
_cell_length_a     7.73051
_cell_length_b     7.78296
_cell_length_c     7.78296
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       405.53481
_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 0.78589 0.50150 0.49850 1.00000
  Pa2 Pa 0.78589 0.50150 0.00300 1.00000
  Pa3 Pa 0.78589 0.99700 0.49850 1.00000
  I1 I 0.50110 0.33333 0.66667 1.00000
  Br1 Br 0.01524 0.16250 0.83750 1.00000
  Br2 Br 0.01524 0.16250 0.32499 1.00000
  Br3 Br 0.04334 0.66667 0.33333 1.00000
  Br4 Br 0.55576 0.83771 0.16229 1.00000
  Br5 Br 0.55576 0.32458 0.16229 1.00000
  Br6 Br 0.55576 0.83771 0.67542 1.00000
  Br7 Br 0.01524 0.67501 0.83750 1.00000
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