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Rb2TiAlS5

Alexandria ALEX

Alex-ID: agm005149884 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2TiAlS5
Alex-ID
agm005149884
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
497.72
ų
Cell a
3.6424
Å
Cell b
9.9743
Å
Cell c
13.9343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiAlS5
Rb
4.00 · 22.2%
Ti
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-1.4750
eV/atom
Corrected total energy
-94.9755
eV
Raw total energy
-88.3409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.5572
Total magnetisation
-0.4064
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Rb4Ti3S14 Rb2TiS3 Rb(TiS2)4 RbAlS2

Computed at

2023-01-06 14:33:57.567400

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: agm005149884).

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 agm005149884
data_agm005149884
_cell_length_a     3.64237
_cell_length_b     9.97429
_cell_length_c     13.93426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.52054
_cell_volume       497.72226
_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 0.86627 0.73253 0.80531 1.00000
  Rb2 Rb 0.12171 0.24342 0.68689 1.00000
  Rb3 Rb 0.13373 0.26747 0.30531 1.00000
  Rb4 Rb 0.87829 0.75658 0.18689 1.00000
  Ti1 Ti 0.78347 0.56695 0.51493 1.00000
  Ti2 Ti 0.21653 0.43305 0.01493 1.00000
  Al1 Al 0.57876 0.15753 0.94114 1.00000
  Al2 Al 0.42124 0.84247 0.44114 1.00000
  S1 S 0.32820 0.65641 0.00072 1.00000
  S2 S 0.69032 0.38065 0.89115 1.00000
  S3 S 0.50927 0.01854 0.81614 1.00000
  S4 S 0.29217 0.58435 0.62816 1.00000
  S5 S 0.92713 0.85426 0.53953 1.00000
  S6 S 0.67180 0.34359 0.50072 1.00000
  S7 S 0.30968 0.61935 0.39115 1.00000
  S8 S 0.49073 0.98146 0.31614 1.00000
  S9 S 0.70783 0.41565 0.12816 1.00000
  S10 S 0.07287 0.14574 0.03953 1.00000
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