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Rb2UTiS5

Alexandria ALEX

Alex-ID: agm005149885 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UTiS5
Alex-ID
agm005149885
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
553.81
ų
Cell a
4.1421
Å
Cell b
9.6542
Å
Cell c
14.1792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UTiS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.6902
eV/atom
Corrected total energy
-113.9344
eV
Raw total energy
-107.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
12.4214
Total magnetisation
4.0036
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

U8TiS17 Rb2TiS3 RbU2S5

Computed at

2023-01-19 13:53:13.767193

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: agm005149885).

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 agm005149885
data_agm005149885
_cell_length_a     4.14210
_cell_length_b     9.65420
_cell_length_c     14.17919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.38757
_cell_volume       553.80659
_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 0.86934 0.73867 0.82858 1.00000
  Rb2 Rb 0.11886 0.23772 0.67807 1.00000
  Rb3 Rb 0.13066 0.26133 0.32858 1.00000
  Rb4 Rb 0.88114 0.76228 0.17807 1.00000
  U1 U 0.79931 0.59861 0.52719 1.00000
  U2 U 0.20069 0.40139 0.02719 1.00000
  Ti1 Ti 0.56332 0.12663 0.93148 1.00000
  Ti2 Ti 0.43668 0.87337 0.43148 1.00000
  S1 S 0.33085 0.66171 0.00616 1.00000
  S2 S 0.68455 0.36909 0.89771 1.00000
  S3 S 0.50877 0.01754 0.79688 1.00000
  S4 S 0.30359 0.60719 0.64540 1.00000
  S5 S 0.94896 0.89793 0.51248 1.00000
  S6 S 0.66915 0.33829 0.50616 1.00000
  S7 S 0.31545 0.63091 0.39771 1.00000
  S8 S 0.49123 0.98246 0.29688 1.00000
  S9 S 0.69641 0.39281 0.14540 1.00000
  S10 S 0.05104 0.10207 0.01248 1.00000
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