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RbTb(SnBr4)2

Alexandria ALEX

Alex-ID: agm018859862 · Space group: P2/m (#10)

Basic Information

Formula
RbTb(SnBr4)2
Alex-ID
agm018859862
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
503.80
ų
Cell a
7.5380
Å
Cell b
8.7455
Å
Cell c
7.6427
Å
α angle
90.00
°
β angle
90.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTb(SnBr4)2
Rb
1.00 · 8.3%
Tb
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.3220
eV/atom
Corrected total energy
-42.8527
eV
Raw total energy
-42.8527
eV

Electronic Structure

Indirect band gap
2.7393
eV
Direct band gap
2.8133
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_493_spg2

Decomposition

RbTbSnBr6 SnBr2

Computed at

2024-12-02 22:52:39

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: agm018859862).

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 agm018859862
data_agm018859862
_cell_length_a     7.53798
_cell_length_b     8.74553
_cell_length_c     7.64265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.59330
_cell_angle_gamma  90.00000
_cell_volume       503.80418
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.74380 0.50000 1.00000
  Sn2 Sn 0.00000 0.25620 0.50000 1.00000
  Br1 Br 0.20741 0.22744 0.16762 1.00000
  Br2 Br 0.22050 0.00000 0.70168 1.00000
  Br3 Br 0.79259 0.22744 0.83238 1.00000
  Br4 Br 0.79259 0.77256 0.83238 1.00000
  Br5 Br 0.77950 0.00000 0.29832 1.00000
  Br6 Br 0.20741 0.77256 0.16762 1.00000
  Br7 Br 0.76591 0.50000 0.38346 1.00000
  Br8 Br 0.23409 0.50000 0.61654 1.00000
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