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La3SbSe5Br2

Alexandria ALEX

Alex-ID: agm020026534 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
La3SbSe5Br2
Alex-ID
agm020026534
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
643.63
ų
Cell a
12.2531
Å
Cell b
12.2531
Å
Cell c
7.4946
Å
α angle
81.75
°
β angle
98.25
°
γ angle
144.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SbSe5Br2
La
6.00 · 27.3%
Sb
2.00 · 9.1%
Se
10.00 · 45.5%
Br
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.6285
eV/atom
Corrected total energy
-115.2337
eV
Raw total energy
-115.2337
eV

Electronic Structure

Indirect band gap
1.8470
eV
Direct band gap
1.9426
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_16_spg9

Decomposition

LaSeBr Sb2Se3 La2Se3

Computed at

2025-02-06 13:35:23

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: agm020026534).

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 agm020026534
data_agm020026534
_cell_length_a     12.25309
_cell_length_b     12.25309
_cell_length_c     7.49459
_cell_angle_alpha  81.74662
_cell_angle_beta   98.25338
_cell_angle_gamma  144.64772
_cell_volume       643.62566
_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 0.70581 0.70387 0.50573 1.00000
  La2 La 0.29613 0.29419 0.00573 1.00000
  La3 La 0.43702 0.14311 0.48301 1.00000
  La4 La 0.85689 0.56298 0.98301 1.00000
  La5 La 0.54714 0.85514 0.84460 1.00000
  La6 La 0.14486 0.45286 0.34460 1.00000
  Sb1 Sb 0.61200 0.00585 0.27167 1.00000
  Sb2 Sb 0.99415 0.38800 0.77167 1.00000
  Se1 Se 0.51950 0.36798 0.74598 1.00000
  Se2 Se 0.63202 0.48050 0.24598 1.00000
  Se3 Se 0.48131 0.64195 0.18270 1.00000
  Se4 Se 0.35805 0.51869 0.68270 1.00000
  Se5 Se 0.66321 0.20272 0.82522 1.00000
  Se6 Se 0.79728 0.33679 0.32522 1.00000
  Se7 Se 0.33738 0.80788 0.48788 1.00000
  Se8 Se 0.19212 0.66262 0.98788 1.00000
  Se9 Se 0.81524 0.05078 0.52871 1.00000
  Se10 Se 0.94922 0.18476 0.02871 1.00000
  Br1 Br 0.24231 0.97472 0.11448 1.00000
  Br2 Br 0.02528 0.75769 0.61448 1.00000
  Br3 Br 0.12199 0.10137 0.37238 1.00000
  Br4 Br 0.89863 0.87801 0.87238 1.00000
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