Navigation

HEAS Data Platform · Materials Science Database

LiSm2Br5

Alexandria ALEX

Alex-ID: agm005284043 · Space group: C2/c (#15)

Basic Information

Formula
LiSm2Br5
Alex-ID
agm005284043
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
444.09
ų
Cell a
8.8461
Å
Cell b
8.8461
Å
Cell c
7.9324
Å
α angle
86.65
°
β angle
86.65
°
γ angle
45.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2Br5
Li
2.00 · 12.5%
Sm
4.00 · 25.0%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-1.4872
eV/atom
Corrected total energy
-63.2463
eV
Raw total energy
-63.2463
eV

Electronic Structure

Indirect band gap
0.0529
eV
Direct band gap
0.0587
eV
DOS at Fermi level
0.7714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_167_spg15

Decomposition

SmBr2 LiBr

Computed at

2023-05-07 04:42:59.541433

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: agm005284043).

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 agm005284043
data_agm005284043
_cell_length_a     8.84607
_cell_length_b     8.84607
_cell_length_c     7.93238
_cell_angle_alpha  86.65225
_cell_angle_beta   86.65225
_cell_angle_gamma  45.79710
_cell_volume       444.09230
_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 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.26264 0.88963 0.92573 1.00000
  Sm2 Sm 0.73736 0.11037 0.07427 1.00000
  Sm3 Sm 0.11037 0.73736 0.57427 1.00000
  Sm4 Sm 0.88963 0.26264 0.42573 1.00000
  Br1 Br 0.12689 0.87311 0.25000 1.00000
  Br2 Br 0.87311 0.12689 0.75000 1.00000
  Br3 Br 0.26342 0.15134 0.16838 1.00000
  Br4 Br 0.73658 0.84866 0.83162 1.00000
  Br5 Br 0.84866 0.73658 0.33162 1.00000
  Br6 Br 0.15134 0.26342 0.66838 1.00000
  Br7 Br 0.50930 0.31025 0.40718 1.00000
  Br8 Br 0.49070 0.68975 0.59282 1.00000
  Br9 Br 0.68975 0.49070 0.09282 1.00000
  Br10 Br 0.31025 0.50930 0.90718 1.00000
Get direct link