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Pd2WBr

Alexandria ALEX

Alex-ID: agm002804440 · Space group: I-42d (#122)

Basic Information

Formula
Pd2WBr
Alex-ID
agm002804440
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
184.35
ų
Cell a
6.5430
Å
Cell b
6.5430
Å
Cell c
6.3205
Å
α angle
58.83
°
β angle
58.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2WBr
Br
2.00 · 25.0%
Pd
4.00 · 50.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1130
eV/atom
Formation energy
0.8724
eV/atom
Corrected total energy
-43.0442
eV
Raw total energy
-43.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

WBr2 Pd8W W

Computed at

2016-12-27 17:47:14

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: agm002804440).

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 agm002804440
data_agm002804440
_cell_length_a     6.54300
_cell_length_b     6.54300
_cell_length_c     6.32052
_cell_angle_alpha  58.82860
_cell_angle_beta   58.82860
_cell_angle_gamma  90.00000
_cell_volume       184.35275
_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
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.65017 0.12500 0.25000 1.00000
  Pd2 Pd 0.09983 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.34983 0.75000 1.00000
  Pd4 Pd 0.87500 0.90017 0.75000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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