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RbTcI5

Alexandria ALEX

Alex-ID: agm005754964 · Space group: C2/c (#15)

Basic Information

Formula
RbTcI5
Alex-ID
agm005754964
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
682.52
ų
Cell a
9.0266
Å
Cell b
9.0266
Å
Cell c
11.5407
Å
α angle
82.94
°
β angle
119.30
°
γ angle
122.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTcI5
Rb
2.00 · 14.3%
Tc
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-44.1259
eV
Raw total energy
-44.1259
eV

Electronic Structure

Indirect band gap
0.5451
eV
Direct band gap
0.5757
eV
DOS at Fermi level
-0.7138
Total magnetisation
6.0508
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Rb2TcI6 TcI4

Computed at

2023-07-15 02:08:22.571859

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: agm005754964).

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 agm005754964
data_agm005754964
_cell_length_a     9.02655
_cell_length_b     9.02655
_cell_length_c     11.54068
_cell_angle_alpha  82.93693
_cell_angle_beta   119.29978
_cell_angle_gamma  122.10863
_cell_volume       682.51676
_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 0.77466 0.52466 0.25000 1.00000
  Rb2 Rb 0.22534 0.47534 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  I1 I 0.77306 0.92095 0.11697 1.00000
  I2 I 0.18125 0.91781 0.52555 1.00000
  I3 I 0.69602 0.34392 0.61697 1.00000
  I4 I 0.35601 0.10601 0.25000 1.00000
  I5 I 0.89226 0.65571 0.97445 1.00000
  I6 I 0.10774 0.34429 0.02555 1.00000
  I7 I 0.64399 0.89399 0.75000 1.00000
  I8 I 0.30398 0.65608 0.38303 1.00000
  I9 I 0.81875 0.08219 0.47445 1.00000
  I10 I 0.22694 0.07905 0.88303 1.00000
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