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LaSbPtBr

Alexandria ALEX

Alex-ID: agm005216645 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaSbPtBr
Alex-ID
agm005216645
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.94
ų
Cell a
4.5503
Å
Cell b
4.5503
Å
Cell c
13.8556
Å
α angle
80.55
°
β angle
80.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSbPtBr
La
2.00 · 25.0%
Sb
2.00 · 25.0%
Pt
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-1.2634
eV/atom
Corrected total energy
-43.7284
eV
Raw total energy
-43.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0918
eV
DOS at Fermi level
4.0772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

La8Sb14Pt17 LaSbPt Sb2Pt LaBr3

Computed at

2022-08-07 12:37:03.355832

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: agm005216645).

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 agm005216645
data_agm005216645
_cell_length_a     4.55030
_cell_length_b     4.55030
_cell_length_c     13.85561
_cell_angle_alpha  80.54899
_cell_angle_beta   80.54899
_cell_angle_gamma  60.00000
_cell_volume       243.94175
_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 0.08284 0.08284 0.75148 1.00000
  La2 La 0.91716 0.91716 0.24852 1.00000
  Sb1 Sb 0.69545 0.69545 0.91365 1.00000
  Sb2 Sb 0.30455 0.30455 0.08635 1.00000
  Pt1 Pt 0.62627 0.62627 0.12119 1.00000
  Pt2 Pt 0.37373 0.37373 0.87881 1.00000
  Br1 Br 0.79242 0.79242 0.62274 1.00000
  Br2 Br 0.20758 0.20758 0.37726 1.00000
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