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RbPm2Br6

Alexandria ALEX

Alex-ID: agm005662498 · Space group: P-31m (#162)

Basic Information

Formula
RbPm2Br6
Alex-ID
agm005662498
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
379.22
ų
Cell a
8.0372
Å
Cell b
7.3813
Å
Cell c
7.3813
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm2Br6
Rb
1.00 · 11.1%
Pm
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-1.7593
eV/atom
Corrected total energy
-36.3394
eV
Raw total energy
-36.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
5.1718
Total magnetisation
1.0365
μB

Additional Information

Prototype ID

AB2C6_91_spg5

Decomposition

PmBr2 Rb2PmBr5 PmBr3

Computed at

2023-07-06 12:11:42.415618

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: agm005662498).

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 agm005662498
data_agm005662498
_cell_length_a     8.03715
_cell_length_b     7.38127
_cell_length_c     7.38127
_cell_angle_alpha  119.99964
_cell_angle_beta   90.00031
_cell_angle_gamma  90.00031
_cell_volume       379.22455
_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 1.00000 1.00000 1.00000
  Pm1 Pm 0.50000 0.66667 0.33333 1.00000
  Pm2 Pm 0.50000 0.33333 0.66667 1.00000
  Br1 Br 0.71533 0.63997 0.63997 1.00000
  Br2 Br 0.28467 0.63996 0.99999 1.00000
  Br3 Br 0.28467 0.99999 0.63996 1.00000
  Br4 Br 0.71533 0.36004 0.00001 1.00000
  Br5 Br 0.28467 0.36003 0.36003 1.00000
  Br6 Br 0.71533 0.00001 0.36004 1.00000
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