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BaLi2PaBr8

Alexandria ALEX

Alex-ID: agm004908321 · Space group: P2/m (#10)

Basic Information

Formula
BaLi2PaBr8
Alex-ID
agm004908321
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
433.17
ų
Cell a
6.7818
Å
Cell b
6.7503
Å
Cell c
9.5302
Å
α angle
89.78
°
β angle
89.80
°
γ angle
83.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2PaBr8
Ba
1.00 · 8.3%
Li
2.00 · 16.7%
Pa
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.6174
eV/atom
Corrected total energy
-48.0414
eV
Raw total energy
-48.0414
eV

Electronic Structure

Indirect band gap
0.4219
eV
Direct band gap
0.4219
eV
DOS at Fermi level
0.8994
Total magnetisation
1.0023
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

LiBr BaBr2 PaBr4

Computed at

2023-01-01 22:26:50.110907

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: agm004908321).

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 agm004908321
data_agm004908321
_cell_length_a     6.78180
_cell_length_b     6.75031
_cell_length_c     9.53019
_cell_angle_alpha  89.78023
_cell_angle_beta   89.80062
_cell_angle_gamma  83.15595
_cell_volume       433.17113
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.49870 0.49866 0.68278 1.00000
  Li2 Li 0.50130 0.50134 0.31722 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.20525 0.77094 0.22088 1.00000
  Br2 Br 0.71743 0.74367 0.00182 1.00000
  Br3 Br 0.79499 0.22925 0.22071 1.00000
  Br4 Br 0.79475 0.22906 0.77912 1.00000
  Br5 Br 0.28257 0.25633 0.99818 1.00000
  Br6 Br 0.20501 0.77075 0.77929 1.00000
  Br7 Br 0.67273 0.69319 0.50026 1.00000
  Br8 Br 0.32727 0.30681 0.49974 1.00000
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