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RbTbMgBr6

Alexandria ALEX

Alex-ID: agm064007697 · Space group: P312 (#149)

Basic Information

Formula
RbTbMgBr6
Alex-ID
agm064007697
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
345.54
ų
Cell a
7.1879
Å
Cell b
7.1879
Å
Cell c
7.7227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTbMgBr6
Rb
1.00 · 11.1%
Tb
1.00 · 11.1%
Mg
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.7375
eV/atom
Corrected total energy
-32.8694
eV
Raw total energy
-32.8694
eV

Electronic Structure

Indirect band gap
4.2326
eV
Direct band gap
4.2529
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_166_spg1

Decomposition

RbTbMgBr6

Computed at

2024-11-02 01:35:53.626412

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: agm064007697).

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 agm064007697
data_agm064007697
_cell_length_a     7.18789
_cell_length_b     7.18789
_cell_length_c     7.72269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       345.54312
_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
  Tb1 Tb 0.33333 0.66667 0.50000 1.00000
  Mg1 Mg 0.66667 0.33333 0.50000 1.00000
  Br1 Br 0.37956 0.36756 0.29347 1.00000
  Br2 Br 0.37956 0.01201 0.70653 1.00000
  Br3 Br 0.98799 0.36756 0.70653 1.00000
  Br4 Br 0.63244 0.62044 0.70653 1.00000
  Br5 Br 0.98799 0.62044 0.29347 1.00000
  Br6 Br 0.63244 0.01201 0.29347 1.00000
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