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Pa(CdBr4)2

Alexandria ALEX

Alex-ID: agm003514005 · Space group: C2/m (#12)

Basic Information

Formula
Pa(CdBr4)2
Alex-ID
agm003514005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.35
ų
Cell a
6.8536
Å
Cell b
9.6858
Å
Cell c
9.6858
Å
α angle
47.34
°
β angle
85.82
°
γ angle
85.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CdBr4)2
Pa
1.00 · 9.1%
Cd
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.0519
eV/atom
Corrected total energy
-36.2999
eV
Raw total energy
-36.2999
eV

Electronic Structure

Indirect band gap
0.4436
eV
Direct band gap
0.4436
eV
DOS at Fermi level
0.7520
Total magnetisation
1.0037
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

PaBr5 CdBr2 Cd

Computed at

2022-03-13 20:41:38.237889

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: agm003514005).

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 agm003514005
data_agm003514005
_cell_length_a     6.85364
_cell_length_b     9.68581
_cell_length_c     9.68581
_cell_angle_alpha  47.34127
_cell_angle_beta   85.82309
_cell_angle_gamma  85.82309
_cell_volume       471.34645
_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 0.00000 1.00000
  Cd1 Cd 0.56813 0.15886 0.15886 1.00000
  Cd2 Cd 0.43187 0.84114 0.84114 1.00000
  Br1 Br 0.26317 0.18604 0.68755 1.00000
  Br2 Br 0.26317 0.68755 0.18604 1.00000
  Br3 Br 0.73683 0.81396 0.31245 1.00000
  Br4 Br 0.35487 0.70593 0.70593 1.00000
  Br5 Br 0.73683 0.31245 0.81396 1.00000
  Br6 Br 0.18110 0.13791 0.13791 1.00000
  Br7 Br 0.81890 0.86209 0.86209 1.00000
  Br8 Br 0.64513 0.29407 0.29407 1.00000
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