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La4Sb3Br2

Alexandria ALEX

Alex-ID: agm005688161 · Space group: C2/m (#12)

Basic Information

Formula
La4Sb3Br2
Alex-ID
agm005688161
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.25
ų
Cell a
4.5648
Å
Cell b
7.9587
Å
Cell c
10.0788
Å
α angle
78.66
°
β angle
76.91
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sb3Br2
La
4.00 · 44.4%
Sb
3.00 · 33.3%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.3900
eV/atom
Corrected total energy
-47.9326
eV
Raw total energy
-47.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

La2SbBr2 LaSb

Computed at

2023-06-26 18:36:13.102668

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: agm005688161).

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 agm005688161
data_agm005688161
_cell_length_a     4.56479
_cell_length_b     7.95866
_cell_length_c     10.07883
_cell_angle_alpha  78.65974
_cell_angle_beta   76.91157
_cell_angle_gamma  73.33463
_cell_volume       338.24752
_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 0.78539 0.14049 0.28873 1.00000
  La2 La 0.21461 0.85951 0.71127 1.00000
  La3 La 0.39974 0.29744 0.90308 1.00000
  La4 La 0.60026 0.70256 0.09692 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.18452 0.41991 0.21105 1.00000
  Sb3 Sb 0.81548 0.58009 0.78895 1.00000
  Br1 Br 0.62278 0.14139 0.61306 1.00000
  Br2 Br 0.37722 0.85861 0.38694 1.00000
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