Navigation

HEAS Data Platform · Materials Science Database

Sb2Pd2Br

Alexandria ALEX

Alex-ID: agm002963752 · Space group: P4/mbm (#127)

Basic Information

Formula
Sb2Pd2Br
Alex-ID
agm002963752
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
218.27
ų
Cell a
7.9889
Å
Cell b
7.9889
Å
Cell c
3.4199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pd2Br
Sb
4.00 · 40.0%
Br
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-42.2876
eV
Raw total energy
-42.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sb8Pd11 SbPd SbBr3

Computed at

2017-06-30 13:35:51

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: agm002963752).

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 agm002963752
data_agm002963752
_cell_length_a     7.98893
_cell_length_b     7.98893
_cell_length_c     3.41989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.26786
_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
  Sb1 Sb 0.14568 0.64568 0.50000 1.00000
  Sb2 Sb 0.64568 0.85432 0.50000 1.00000
  Sb3 Sb 0.85432 0.35432 0.50000 1.00000
  Sb4 Sb 0.35432 0.14568 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.36555 0.86555 0.00000 1.00000
  Pd2 Pd 0.86555 0.63445 0.00000 1.00000
  Pd3 Pd 0.63445 0.13445 0.00000 1.00000
  Pd4 Pd 0.13445 0.36555 0.00000 1.00000
Get direct link