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Rb2NaPdBr6

Alexandria ALEX

Alex-ID: agm004480943 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2NaPdBr6
Alex-ID
agm004480943
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
328.54
ų
Cell a
7.7484
Å
Cell b
7.7484
Å
Cell c
7.7436
Å
α angle
59.98
°
β angle
59.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaPdBr6
Na
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-1.0822
eV/atom
Corrected total energy
-29.3059
eV
Raw total energy
-29.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2PdBr5 NaBr

Computed at

2017-08-19 07:13:58

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: agm004480943).

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 agm004480943
data_agm004480943
_cell_length_a     7.74844
_cell_length_b     7.74844
_cell_length_c     7.74364
_cell_angle_alpha  59.97950
_cell_angle_beta   59.97950
_cell_angle_gamma  90.00000
_cell_volume       328.54091
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.23509 0.23509 0.52982 1.00000
  Br2 Br 0.76491 0.76491 0.47018 1.00000
  Br3 Br 0.23521 0.23521 0.00000 1.00000
  Br4 Br 0.76479 0.76479 0.00000 1.00000
  Br5 Br 0.76479 0.23521 0.00000 1.00000
  Br6 Br 0.23521 0.76479 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
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