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Li4SmBr8

Alexandria ALEX

Alex-ID: agm097760331 · Space group: P1 (#1)

Basic Information

Formula
Li4SmBr8
Alex-ID
agm097760331
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
397.09
ų
Cell a
5.7792
Å
Cell b
10.3383
Å
Cell c
9.6445
Å
α angle
134.32
°
β angle
95.95
°
γ angle
96.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4SmBr8
Li
4.00 · 30.8%
Sm
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-1.4245
eV/atom
Corrected total energy
-44.2810
eV
Raw total energy
-44.2810
eV

Electronic Structure

Indirect band gap
0.5265
eV
Direct band gap
0.5976
eV
DOS at Fermi level
-0.1721
Total magnetisation
0.9915
μB

Additional Information

Prototype ID

AB4C8_1970_spg1

Decomposition

SmBr3 Br LiBr

Computed at

2025-06-16 10:06:49

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: agm097760331).

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 agm097760331
data_agm097760331
_cell_length_a     5.77920
_cell_length_b     10.33835
_cell_length_c     9.64453
_cell_angle_alpha  134.31785
_cell_angle_beta   95.94578
_cell_angle_gamma  96.03889
_cell_volume       397.09212
_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 0.26580 0.32747 0.15455 1.00000
  Li2 Li 0.98980 0.45747 0.85855 1.00000
  Li3 Li 0.97934 0.60160 0.56071 1.00000
  Li4 Li 0.89557 0.98972 0.51860 1.00000
  Sm1 Sm 0.61847 0.95717 0.10090 1.00000
  Br1 Br 0.80432 0.72647 0.13673 1.00000
  Br2 Br 0.70540 0.31409 0.22046 1.00000
  Br3 Br 0.65715 0.18272 0.51549 1.00000
  Br4 Br 0.71738 0.84382 0.72906 1.00000
  Br5 Br 0.14769 0.07160 0.15173 1.00000
  Br6 Br 0.26851 0.67806 0.42969 1.00000
  Br7 Br 0.26255 0.60395 0.78159 1.00000
  Br8 Br 0.18801 0.24585 0.84193 1.00000
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