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Rb2TbBr6

Alexandria ALEX

Alex-ID: agm003487601 · Space group: P-62m (#189)

Basic Information

Formula
Rb2TbBr6
Alex-ID
agm003487601
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
305.77
ų
Cell a
4.5468
Å
Cell b
8.8018
Å
Cell c
8.8172
Å
α angle
119.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TbBr6
Rb
2.00 · 22.2%
Tb
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-1.5051
eV/atom
Corrected total energy
-30.1506
eV
Raw total energy
-30.1506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.7766
Total magnetisation
1.0564
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

RbBr3 Rb3TbBr6 TbBr3

Computed at

2022-02-23 13:31:59.137665

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: agm003487601).

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 agm003487601
data_agm003487601
_cell_length_a     4.54681
_cell_length_b     8.80175
_cell_length_c     8.81722
_cell_angle_alpha  119.94198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.76780
_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 0.33249 0.66606 1.00000
  Rb2 Rb 0.00000 0.66643 0.33394 1.00000
  Tb1 Tb 0.50000 0.00072 0.00000 1.00000
  Br1 Br 0.50000 0.65589 0.00000 1.00000
  Br2 Br 0.50000 0.34440 0.34501 1.00000
  Br3 Br 0.50000 0.99938 0.65499 1.00000
  Br4 Br 0.00000 0.23004 1.00000 1.00000
  Br5 Br 0.00000 0.77092 0.77116 1.00000
  Br6 Br 0.00000 0.99976 0.22884 1.00000
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