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Rb2UGeS5

Alexandria ALEX

Alex-ID: agm005149403 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UGeS5
Alex-ID
agm005149403
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
561.20
ų
Cell a
4.2026
Å
Cell b
9.6976
Å
Cell c
14.1052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UGeS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-1.4075
eV/atom
Corrected total energy
-102.2912
eV
Raw total energy
-95.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
8.0262
Total magnetisation
2.4730
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

RbU2S5 Rb2GeS3 RbGeS2

Computed at

2023-01-19 13:53:04.595340

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: agm005149403).

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 agm005149403
data_agm005149403
_cell_length_a     4.20258
_cell_length_b     9.69764
_cell_length_c     14.10520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51415
_cell_volume       561.20233
_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 0.87270 0.74540 0.82791 1.00000
  Rb2 Rb 0.11669 0.23338 0.67976 1.00000
  Rb3 Rb 0.12730 0.25460 0.32791 1.00000
  Rb4 Rb 0.88331 0.76662 0.17976 1.00000
  U1 U 0.80021 0.60042 0.52795 1.00000
  U2 U 0.19979 0.39958 0.02795 1.00000
  Ge1 Ge 0.56029 0.12057 0.93003 1.00000
  Ge2 Ge 0.43971 0.87943 0.43003 1.00000
  S1 S 0.32822 0.65644 0.00686 1.00000
  S2 S 0.68465 0.36930 0.90010 1.00000
  S3 S 0.50772 0.01544 0.79384 1.00000
  S4 S 0.30176 0.60353 0.64430 1.00000
  S5 S 0.94725 0.89450 0.51321 1.00000
  S6 S 0.67178 0.34356 0.50686 1.00000
  S7 S 0.31535 0.63070 0.40010 1.00000
  S8 S 0.49228 0.98456 0.29384 1.00000
  S9 S 0.69824 0.39647 0.14430 1.00000
  S10 S 0.05275 0.10550 0.01321 1.00000
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