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PaIn2(Br2Cl)2

Alexandria ALEX

Alex-ID: agm004565490 · Space group: C2/m (#12)

Basic Information

Formula
PaIn2(Br2Cl)2
Alex-ID
agm004565490
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.45
ų
Cell a
7.1247
Å
Cell b
7.8190
Å
Cell c
7.8190
Å
α angle
60.98
°
β angle
74.23
°
γ angle
74.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIn2(Br2Cl)2
Pa
1.00 · 11.1%
In
2.00 · 22.2%
Br
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.3573
eV/atom
Corrected total energy
-36.4528
eV
Raw total energy
-36.4528
eV

Electronic Structure

Indirect band gap
0.4656
eV
Direct band gap
0.4800
eV
DOS at Fermi level
0.2671
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

AB2C2D4_204_spg12

Decomposition

Pa(InBr3)2 PaInCl6 In

Computed at

2022-06-19 12:10:40.672505

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: agm004565490).

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 agm004565490
data_agm004565490
_cell_length_a     7.12474
_cell_length_b     7.81897
_cell_length_c     7.81897
_cell_angle_alpha  60.97814
_cell_angle_beta   74.23287
_cell_angle_gamma  74.23287
_cell_volume       361.45452
_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 0.50000 0.00000 0.00000 1.00000
  In1 In 0.28869 0.72383 0.72383 1.00000
  In2 In 0.71131 0.27617 0.27617 1.00000
  Br1 Br 0.32321 0.65911 0.15414 1.00000
  Br2 Br 0.67679 0.84586 0.34089 1.00000
  Br3 Br 0.67679 0.34089 0.84586 1.00000
  Br4 Br 0.32321 0.15414 0.65911 1.00000
  Cl1 Cl 0.19092 0.16898 0.16898 1.00000
  Cl2 Cl 0.80908 0.83102 0.83102 1.00000
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