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LaSmBr5

Alexandria ALEX

Alex-ID: agm013204411 · Space group: P2_1/m (#11)

Basic Information

Formula
LaSmBr5
Alex-ID
agm013204411
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
491.98
ų
Cell a
8.6409
Å
Cell b
4.1300
Å
Cell c
13.8166
Å
α angle
90.00
°
β angle
93.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmBr5
La
2.00 · 14.3%
Sm
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.8590
eV/atom
Corrected total energy
-62.0564
eV
Raw total energy
-62.0564
eV

Electronic Structure

Indirect band gap
0.3411
eV
Direct band gap
0.5863
eV
DOS at Fermi level
0.6758
Total magnetisation
2.0079
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

SmBr2 LaBr3

Computed at

2024-12-20 21:41:38

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: agm013204411).

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 agm013204411
data_agm013204411
_cell_length_a     8.64087
_cell_length_b     4.13002
_cell_length_c     13.81659
_cell_angle_alpha  90.00000
_cell_angle_beta   93.81980
_cell_angle_gamma  90.00000
_cell_volume       491.97635
_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
  La1 La 0.58068 0.25000 0.15930 1.00000
  La2 La 0.41932 0.75000 0.84070 1.00000
  Sm1 Sm 0.89991 0.75000 0.35008 1.00000
  Sm2 Sm 0.10009 0.25000 0.64992 1.00000
  Br1 Br 0.93771 0.25000 0.19677 1.00000
  Br2 Br 0.87282 0.75000 0.57116 1.00000
  Br3 Br 0.68343 0.75000 0.01450 1.00000
  Br4 Br 0.66213 0.25000 0.38119 1.00000
  Br5 Br 0.63806 0.25000 0.77795 1.00000
  Br6 Br 0.36194 0.75000 0.22205 1.00000
  Br7 Br 0.33787 0.75000 0.61881 1.00000
  Br8 Br 0.31657 0.25000 0.98550 1.00000
  Br9 Br 0.12718 0.25000 0.42884 1.00000
  Br10 Br 0.06229 0.75000 0.80323 1.00000
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