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RbTaI5

Alexandria ALEX

Alex-ID: agm005754939 · Space group: C2/c (#15)

Basic Information

Formula
RbTaI5
Alex-ID
agm005754939
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
676.59
ų
Cell a
8.3857
Å
Cell b
8.3857
Å
Cell c
10.9288
Å
α angle
72.76
°
β angle
72.76
°
γ angle
70.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTaI5
Rb
2.00 · 14.3%
Ta
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.6312
eV/atom
Corrected total energy
-49.9788
eV
Raw total energy
-49.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
7.2466
Total magnetisation
2.0080
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

RbTaI6 Ta3I7 RbI

Computed at

2023-07-15 00:44:01.167731

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: agm005754939).

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 agm005754939
data_agm005754939
_cell_length_a     8.38572
_cell_length_b     8.38572
_cell_length_c     10.92881
_cell_angle_alpha  72.76115
_cell_angle_beta   72.76115
_cell_angle_gamma  70.94215
_cell_volume       676.59351
_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 0.53386 0.46614 0.75000 1.00000
  Rb2 Rb 0.46614 0.53386 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  I1 I 0.30923 0.08414 0.88086 1.00000
  I2 I 0.34693 0.83563 0.51083 1.00000
  I3 I 0.08414 0.30923 0.38086 1.00000
  I4 I 0.90985 0.09015 0.75000 1.00000
  I5 I 0.16437 0.65307 0.98917 1.00000
  I6 I 0.83563 0.34693 0.01083 1.00000
  I7 I 0.09015 0.90985 0.25000 1.00000
  I8 I 0.91586 0.69077 0.61914 1.00000
  I9 I 0.65307 0.16437 0.48917 1.00000
  I10 I 0.69077 0.91586 0.11914 1.00000
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