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Rb2ZrTiS5

Alexandria ALEX

Alex-ID: agm005149883 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2ZrTiS5
Alex-ID
agm005149883
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
533.63
ų
Cell a
3.9249
Å
Cell b
9.8302
Å
Cell c
14.1150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZrTiS5
Rb
4.00 · 22.2%
Zr
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-1.7482
eV/atom
Corrected total energy
-109.4990
eV
Raw total energy
-102.8643
eV

Electronic Structure

Indirect band gap
1.6803
eV
Direct band gap
1.8032
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb4Zr3S14 Rb(TiS2)4 Rb2ZrS3 Rb(ZrS2)4

Computed at

2023-01-19 13:53:43.150721

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: agm005149883).

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 agm005149883
data_agm005149883
_cell_length_a     3.92487
_cell_length_b     9.83022
_cell_length_c     14.11501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.51549
_cell_volume       533.62780
_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 0.87119 0.74237 0.82051 1.00000
  Rb2 Rb 0.12591 0.25182 0.67991 1.00000
  Rb3 Rb 0.12881 0.25763 0.32051 1.00000
  Rb4 Rb 0.87409 0.74818 0.17991 1.00000
  Zr1 Zr 0.79033 0.58066 0.52961 1.00000
  Zr2 Zr 0.20967 0.41934 0.02961 1.00000
  Ti1 Ti 0.57211 0.14421 0.93234 1.00000
  Ti2 Ti 0.42789 0.85579 0.43234 1.00000
  S1 S 0.32954 0.65908 0.00096 1.00000
  S2 S 0.68731 0.37463 0.89368 1.00000
  S3 S 0.51331 0.02662 0.80212 1.00000
  S4 S 0.30197 0.60394 0.64317 1.00000
  S5 S 0.94227 0.88455 0.52168 1.00000
  S6 S 0.67046 0.34092 0.50096 1.00000
  S7 S 0.31269 0.62537 0.39368 1.00000
  S8 S 0.48669 0.97338 0.30212 1.00000
  S9 S 0.69803 0.39606 0.14317 1.00000
  S10 S 0.05773 0.11545 0.02168 1.00000
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