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RbNaTb2Br8

Alexandria ALEX

Alex-ID: agm004907977 · Space group: P-3 (#147)

Basic Information

Formula
RbNaTb2Br8
Alex-ID
agm004907977
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
434.64
ų
Cell a
7.5417
Å
Cell b
7.5417
Å
Cell c
8.8239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaTb2Br8
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Tb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-1.7493
eV/atom
Corrected total energy
-45.9258
eV
Raw total energy
-45.9258
eV

Electronic Structure

Indirect band gap
3.7500
eV
Direct band gap
3.7632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_385_spg147

Decomposition

Rb2NaTbBr6 RbNa2TbBr6 TbBr3

Computed at

2023-01-01 22:23:12.058201

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: agm004907977).

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 agm004907977
data_agm004907977
_cell_length_a     7.54170
_cell_length_b     7.54170
_cell_length_c     8.82386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.63768
_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 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66667 0.33333 0.09043 1.00000
  Tb2 Tb 0.33333 0.66667 0.90957 1.00000
  Br1 Br 0.93850 0.62721 0.84944 1.00000
  Br2 Br 0.37279 0.31129 0.84944 1.00000
  Br3 Br 0.68871 0.06150 0.84944 1.00000
  Br4 Br 0.06150 0.37279 0.15056 1.00000
  Br5 Br 0.62721 0.68871 0.15056 1.00000
  Br6 Br 0.31129 0.93850 0.15056 1.00000
  Br7 Br 0.66667 0.33333 0.39924 1.00000
  Br8 Br 0.33333 0.66667 0.60076 1.00000
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