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PaGeBr6

Alexandria ALEX

Alex-ID: agm005783000 · Space group: C2/m (#12)

Basic Information

Formula
PaGeBr6
Alex-ID
agm005783000
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.95
ų
Cell a
7.0199
Å
Cell b
8.3307
Å
Cell c
7.4618
Å
α angle
106.21
°
β angle
98.00
°
γ angle
126.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGeBr6
Pa
1.00 · 12.5%
Ge
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-1.1048
eV/atom
Corrected total energy
-32.9916
eV
Raw total energy
-32.9916
eV

Electronic Structure

Indirect band gap
0.3011
eV
Direct band gap
0.3186
eV
DOS at Fermi level
2.2912
Total magnetisation
1.0050
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

GeBr2 PaBr5 Ge

Computed at

2023-07-24 21:34:42.032466

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: agm005783000).

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 agm005783000
data_agm005783000
_cell_length_a     7.01985
_cell_length_b     8.33067
_cell_length_c     7.46179
_cell_angle_alpha  106.20501
_cell_angle_beta   97.99663
_cell_angle_gamma  126.40158
_cell_volume       309.94702
_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 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.85513 0.10449 0.71069 1.00000
  Br2 Br 0.14444 0.39380 0.28931 1.00000
  Br3 Br 0.85556 0.60620 0.71069 1.00000
  Br4 Br 0.14487 0.89551 0.28931 1.00000
  Br5 Br 0.49404 0.74688 0.00000 1.00000
  Br6 Br 0.50596 0.25312 1.00000 1.00000
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