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PdSeBr

Alexandria ALEX

Alex-ID: agm005607381 · Space group: Cmcm (#63)

Basic Information

Formula
PdSeBr
Alex-ID
agm005607381
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.09
ų
Cell a
3.6530
Å
Cell b
5.3830
Å
Cell c
8.8260
Å
α angle
90.00
°
β angle
101.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdSeBr
Pd
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-22.6705
eV
Raw total energy
-22.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7838_spg11

Decomposition

PdSeBr

Computed at

2023-06-18 10:24:25.670080

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: agm005607381).

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 agm005607381
data_agm005607381
_cell_length_a     3.65296
_cell_length_b     5.38298
_cell_length_c     8.82598
_cell_angle_alpha  90.00000
_cell_angle_beta   101.46418
_cell_angle_gamma  90.00000
_cell_volume       170.08997
_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 0.30261 0.25000 0.10934 1.00000
  Pd2 Pd 0.69739 0.75000 0.89066 1.00000
  Se1 Se 0.70929 0.25000 0.91518 1.00000
  Se2 Se 0.29071 0.75000 0.08482 1.00000
  Br1 Br 0.90242 0.25000 0.31751 1.00000
  Br2 Br 0.09758 0.75000 0.68249 1.00000
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