Navigation

HEAS Data Platform · Materials Science Database

Pd2Br3Cl

Alexandria ALEX

Alex-ID: agm005673086 · Space group: P-3m1 (#164)

Basic Information

Formula
Pd2Br3Cl
Alex-ID
agm005673086
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
335.13
ų
Cell a
6.5266
Å
Cell b
7.7007
Å
Cell c
7.6993
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Br3Cl
Pd
4.00 · 33.3%
Br
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.3025
eV/atom
Corrected total energy
-36.9468
eV
Raw total energy
-36.9468
eV

Electronic Structure

Indirect band gap
0.0763
eV
Direct band gap
0.2330
eV
DOS at Fermi level
2.4975
Total magnetisation
8.0027
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

PdBr2 PdCl2

Computed at

2023-08-17 06:46:25.461482

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: agm005673086).

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 agm005673086
data_agm005673086
_cell_length_a     6.52657
_cell_length_b     7.70070
_cell_length_c     7.69926
_cell_angle_alpha  119.99521
_cell_angle_beta   89.99723
_cell_angle_gamma  90.01665
_cell_volume       335.13155
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.77238 0.16597 0.83378 1.00000
  Br2 Br 0.77238 0.66758 0.83379 1.00000
  Br3 Br 0.77238 0.16597 0.33219 1.00000
  Br4 Br 0.22762 0.83403 0.66781 1.00000
  Br5 Br 0.22762 0.83403 0.16622 1.00000
  Br6 Br 0.22762 0.33242 0.16621 1.00000
  Cl1 Cl 0.19576 0.33346 0.66673 1.00000
  Cl2 Cl 0.80424 0.66654 0.33327 1.00000
Get direct link