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LiPu2Br5

Alexandria ALEX

Alex-ID: agm005884366 · Space group: Cmcm (#63)

Basic Information

Formula
LiPu2Br5
Alex-ID
agm005884366
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
555.81
ų
Cell a
5.8910
Å
Cell b
7.2711
Å
Cell c
14.1926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2Br5
Li
2.00 · 12.5%
Pu
4.00 · 25.0%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-1.3871
eV/atom
Corrected total energy
-100.0770
eV
Raw total energy
-100.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
53.6453
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB2C5_34_spg63

Decomposition

PuBr2 LiBr

Computed at

2023-08-28 10:15:04

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: agm005884366).

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 agm005884366
data_agm005884366
_cell_length_a     5.89104
_cell_length_b     7.27106
_cell_length_c     14.19260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.89754
_cell_volume       555.81055
_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
  Li1 Li 0.80571 0.61142 0.75000 1.00000
  Li2 Li 0.19429 0.38858 0.25000 1.00000
  Pu1 Pu 0.84128 0.68256 0.44071 1.00000
  Pu2 Pu 0.84128 0.68256 0.05929 1.00000
  Pu3 Pu 0.15872 0.31744 0.55929 1.00000
  Pu4 Pu 0.15872 0.31744 0.94071 1.00000
  Br1 Br 0.94823 0.89647 0.87685 1.00000
  Br2 Br 0.94823 0.89647 0.62315 1.00000
  Br3 Br 0.32964 0.65927 0.41898 1.00000
  Br4 Br 0.32964 0.65927 0.08102 1.00000
  Br5 Br 0.73946 0.47892 0.25000 1.00000
  Br6 Br 0.26054 0.52108 0.75000 1.00000
  Br7 Br 0.67036 0.34073 0.58102 1.00000
  Br8 Br 0.67036 0.34073 0.91898 1.00000
  Br9 Br 0.05177 0.10353 0.12315 1.00000
  Br10 Br 0.05177 0.10353 0.37685 1.00000
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