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LiPm2Br6

Alexandria ALEX

Alex-ID: agm005755893 · Space group: C2/m (#12)

Basic Information

Formula
LiPm2Br6
Alex-ID
agm005755893
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.21
ų
Cell a
3.9407
Å
Cell b
8.8483
Å
Cell c
9.6808
Å
α angle
105.33
°
β angle
101.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2Br6
Li
1.00 · 11.1%
Pm
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-1.6943
eV/atom
Corrected total energy
-36.7010
eV
Raw total energy
-36.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

PmBr2 PmBr3 LiBr

Computed at

2023-07-08 13:39:38.701841

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: agm005755893).

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 agm005755893
data_agm005755893
_cell_length_a     3.94069
_cell_length_b     8.84834
_cell_length_c     9.68082
_cell_angle_alpha  105.33151
_cell_angle_beta   101.74352
_cell_angle_gamma  90.00000
_cell_volume       318.21150
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.84025 0.68505 0.68050 1.00000
  Pm2 Pm 0.15975 0.31495 0.31950 1.00000
  Br1 Br 0.33741 0.92512 0.67482 1.00000
  Br2 Br 0.00614 0.22031 0.01229 1.00000
  Br3 Br 0.67469 0.57696 0.34939 1.00000
  Br4 Br 0.99386 0.77969 0.98771 1.00000
  Br5 Br 0.66259 0.07488 0.32518 1.00000
  Br6 Br 0.32531 0.42304 0.65061 1.00000
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