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PaHBr

Alexandria ALEX

Alex-ID: agm005688020 · Space group: C2/m (#12)

Basic Information

Formula
PaHBr
Alex-ID
agm005688020
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.24
ų
Cell a
4.0391
Å
Cell b
3.6428
Å
Cell c
10.5878
Å
α angle
82.78
°
β angle
79.00
°
γ angle
56.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHBr
Pa
2.00 · 33.3%
H
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.7273
eV/atom
Corrected total energy
-33.1864
eV
Raw total energy
-33.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.0523
Total magnetisation
2.4773
μB

Additional Information

Prototype ID

ABC_9603_spg2

Decomposition

Pa(HBr)2 Pa

Computed at

2023-06-17 13:56:51.053188

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: agm005688020).

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 agm005688020
data_agm005688020
_cell_length_a     4.03912
_cell_length_b     3.64280
_cell_length_c     10.58785
_cell_angle_alpha  82.77798
_cell_angle_beta   79.00383
_cell_angle_gamma  56.33073
_cell_volume       127.23513
_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 0.81101 0.00842 0.36956 1.00000
  Pa2 Pa 0.18899 0.99158 0.63044 1.00000
  H1 H 0.58664 0.25256 0.57417 1.00000
  H2 H 0.41336 0.74744 0.42583 1.00000
  Br1 Br 0.25516 0.31841 0.17127 1.00000
  Br2 Br 0.74484 0.68159 0.82873 1.00000
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