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RbNd2Br6

Alexandria ALEX

Alex-ID: agm005694842 · Space group: P-31m (#162)

Basic Information

Formula
RbNd2Br6
Alex-ID
agm005694842
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
384.15
ų
Cell a
8.0519
Å
Cell b
7.4222
Å
Cell c
7.4222
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2Br6
Rb
1.00 · 11.1%
Nd
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.7582
eV/atom
Corrected total energy
-36.3736
eV
Raw total energy
-36.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
5.2027
Total magnetisation
1.0405
μB

Additional Information

Prototype ID

AB2C6_91_spg5

Decomposition

RbNd2Br7 NdBr2 Rb2NdBr5

Computed at

2023-07-06 12:04:40.169681

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: agm005694842).

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 agm005694842
data_agm005694842
_cell_length_a     8.05186
_cell_length_b     7.42225
_cell_length_c     7.42225
_cell_angle_alpha  119.99950
_cell_angle_beta   90.00027
_cell_angle_gamma  90.00027
_cell_volume       384.14938
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Br1 Br 0.71724 0.64020 0.64020 1.00000
  Br2 Br 0.28276 0.64020 0.99999 1.00000
  Br3 Br 0.28276 0.99999 0.64020 1.00000
  Br4 Br 0.71724 0.35980 0.00001 1.00000
  Br5 Br 0.28276 0.35980 0.35980 1.00000
  Br6 Br 0.71724 0.00001 0.35980 1.00000
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