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RbTc(HBr4)2

Alexandria ALEX

Alex-ID: agm004907686 · Space group: P-1 (#2)

Basic Information

Formula
RbTc(HBr4)2
Alex-ID
agm004907686
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.05
ų
Cell a
6.6424
Å
Cell b
7.3346
Å
Cell c
9.6665
Å
α angle
101.31
°
β angle
89.08
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTc(HBr4)2
Rb
1.00 · 8.3%
Tc
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-37.5166
eV
Raw total energy
-37.5166
eV

Electronic Structure

Indirect band gap
0.0237
eV
Direct band gap
0.1244
eV
DOS at Fermi level
6.3104
Total magnetisation
1.9448
μB

Additional Information

Prototype ID

ABC2D8_607_spg2

Decomposition

Rb2TcBr6 TcBr4 Br HBr

Computed at

2023-03-28 15:06:27.446216

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: agm004907686).

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 agm004907686
data_agm004907686
_cell_length_a     6.64239
_cell_length_b     7.33461
_cell_length_c     9.66645
_cell_angle_alpha  101.31219
_cell_angle_beta   89.07536
_cell_angle_gamma  67.36849
_cell_volume       424.04594
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28188 0.46527 0.66322 1.00000
  H2 H 0.71812 0.53473 0.33678 1.00000
  Br1 Br 0.20383 0.74307 0.13926 1.00000
  Br2 Br 0.73984 0.83457 0.95150 1.00000
  Br3 Br 0.75140 0.22775 0.22313 1.00000
  Br4 Br 0.79617 0.25693 0.86074 1.00000
  Br5 Br 0.26016 0.16543 0.04850 1.00000
  Br6 Br 0.24860 0.77225 0.77687 1.00000
  Br7 Br 0.65165 0.71663 0.45328 1.00000
  Br8 Br 0.34835 0.28337 0.54672 1.00000
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