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Rb2PdBr6N

Alexandria ALEX

Alex-ID: agm004480907 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2PdBr6N
Alex-ID
agm004480907
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
270.20
ų
Cell a
7.3029
Å
Cell b
7.3029
Å
Cell c
7.2342
Å
α angle
59.69
°
β angle
59.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PdBr6N
Br
6.00 · 60.0%
Rb
2.00 · 20.0%
Pd
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4770
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-29.0696
eV
Raw total energy
-29.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Pd(BrN)2 Rb2PdBr6 RbBrN2 Br

Computed at

2017-08-19 09:46:03

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: agm004480907).

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 agm004480907
data_agm004480907
_cell_length_a     7.30292
_cell_length_b     7.30292
_cell_length_c     7.23419
_cell_angle_alpha  59.68522
_cell_angle_beta   59.68522
_cell_angle_gamma  90.00000
_cell_volume       270.19764
_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 0.25812 0.25812 0.48377 1.00000
  Br2 Br 0.74188 0.74188 0.51623 1.00000
  Br3 Br 0.25277 0.25277 0.00000 1.00000
  Br4 Br 0.74723 0.74723 0.00000 1.00000
  Br5 Br 0.74723 0.25277 0.00000 1.00000
  Br6 Br 0.25277 0.74723 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
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