Navigation

HEAS Data Platform · Materials Science Database

La8Os3PtBr3

Alexandria ALEX

Alex-ID: agm004684331 · Space group: R-3m (#166)

Basic Information

Formula
La8Os3PtBr3
Alex-ID
agm004684331
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
480.36
ų
Cell a
8.4649
Å
Cell b
8.4684
Å
Cell c
9.1576
Å
α angle
117.57
°
β angle
89.99
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Os3PtBr3
La
8.00 · 53.3%
Os
3.00 · 20.0%
Pt
1.00 · 6.7%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.8197
eV/atom
Corrected total energy
-96.5108
eV
Raw total energy
-96.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.4905
Total magnetisation
-0.6304
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

La4OsPtBr2 La6Os2PtBr3 La2Os2Br La7Os3

Computed at

2023-02-08 09:17:43.574594

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: agm004684331).

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 agm004684331
data_agm004684331
_cell_length_a     8.46489
_cell_length_b     8.46839
_cell_length_c     9.15764
_cell_angle_alpha  117.57432
_cell_angle_beta   89.99271
_cell_angle_gamma  120.02161
_cell_volume       480.36127
_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 0.26672 0.53343 0.30114 1.00000
  La2 La 0.73328 0.46657 0.69886 1.00000
  La3 La 0.76201 0.52415 0.30328 1.00000
  La4 La 0.23799 0.47585 0.69672 1.00000
  La5 La 0.76191 0.04134 0.30391 1.00000
  La6 La 0.23809 0.95866 0.69609 1.00000
  La7 La 0.27945 0.04119 0.30347 1.00000
  La8 La 0.72055 0.95881 0.69653 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
Get direct link