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Rb4TbCl7

Alexandria ALEX

Alex-ID: agm006069239 · Space group: C2/m (#12)

Basic Information

Formula
Rb4TbCl7
Alex-ID
agm006069239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.67
ų
Cell a
5.3477
Å
Cell b
8.7542
Å
Cell c
12.5387
Å
α angle
60.41
°
β angle
77.69
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4TbCl7
Rb
4.00 · 33.3%
Tb
1.00 · 8.3%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-2.4081
eV/atom
Corrected total energy
-46.1762
eV
Raw total energy
-46.1762
eV

Electronic Structure

Indirect band gap
4.4440
eV
Direct band gap
4.4489
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3400
μB

Additional Information

Prototype ID

AB4C7_212_spg12

Decomposition

Rb3TbCl6 RbCl

Computed at

2023-08-13 06:40:46.174735

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: agm006069239).

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 agm006069239
data_agm006069239
_cell_length_a     5.34768
_cell_length_b     8.75423
_cell_length_c     12.53868
_cell_angle_alpha  60.41075
_cell_angle_beta   77.68727
_cell_angle_gamma  72.21571
_cell_volume       484.66869
_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 0.51001 0.68020 0.29979 1.00000
  Rb2 Rb 0.48999 0.31980 0.70021 1.00000
  Rb3 Rb 0.75378 0.81431 0.67813 1.00000
  Rb4 Rb 0.24622 0.18569 0.32187 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89335 0.35498 0.85831 1.00000
  Cl2 Cl 0.10665 0.64502 0.14169 1.00000
  Cl3 Cl 0.11657 0.97459 0.79226 1.00000
  Cl4 Cl 0.88343 0.02541 0.20774 1.00000
  Cl5 Cl 0.35473 0.75294 0.53760 1.00000
  Cl6 Cl 0.50000 0.00000 0.00000 1.00000
  Cl7 Cl 0.64527 0.24706 0.46240 1.00000
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