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Rb5Sm2Br12

Alexandria ALEX

Alex-ID: agm005653330 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Sm2Br12
Alex-ID
agm005653330
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
855.96
ų
Cell a
8.4395
Å
Cell b
10.4575
Å
Cell c
11.1618
Å
α angle
106.66
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sm2Br12
Rb
5.00 · 26.3%
Sm
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-1.6711
eV/atom
Corrected total energy
-66.1106
eV
Raw total energy
-66.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
4.0666
Total magnetisation
1.0966
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

RbBr3 Rb3SmBr6 Rb2SmBr5

Computed at

2023-06-23 02:30:50.321306

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: agm005653330).

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 agm005653330
data_agm005653330
_cell_length_a     8.43950
_cell_length_b     10.45748
_cell_length_c     11.16184
_cell_angle_alpha  106.65726
_cell_angle_beta   90.00000
_cell_angle_gamma  113.79809
_cell_volume       855.96445
_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 0.29206 0.58412 0.63937 1.00000
  Rb2 Rb 0.30673 0.61347 0.16283 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.69327 0.38653 0.83717 1.00000
  Rb5 Rb 0.70794 0.41588 0.36063 1.00000
  Sm1 Sm 0.74974 1.00000 0.00000 1.00000
  Sm2 Sm 0.25026 0.00000 1.00000 1.00000
  Br1 Br 0.00415 0.00831 0.17950 1.00000
  Br2 Br 0.10409 0.69046 0.92587 1.00000
  Br3 Br 0.58637 0.69046 0.92587 1.00000
  Br4 Br 0.12967 0.71097 0.43332 1.00000
  Br5 Br 0.58130 0.71097 0.43332 1.00000
  Br6 Br 0.49592 0.99184 0.81736 1.00000
  Br7 Br 0.50408 0.00816 0.18264 1.00000
  Br8 Br 0.87033 0.28903 0.56668 1.00000
  Br9 Br 0.41870 0.28903 0.56668 1.00000
  Br10 Br 0.89591 0.30954 0.07413 1.00000
  Br11 Br 0.41363 0.30954 0.07413 1.00000
  Br12 Br 0.99585 0.99169 0.82050 1.00000
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