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Rb2UHgS5

Alexandria ALEX

Alex-ID: agm005158874 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UHgS5
Alex-ID
agm005158874
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
564.49
ų
Cell a
4.0746
Å
Cell b
10.1666
Å
Cell c
13.9087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UHgS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Hg
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-1.3198
eV/atom
Corrected total energy
-92.1988
eV
Raw total energy
-85.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
7.1518
Total magnetisation
1.0068
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2US4 HgS

Computed at

2023-01-19 13:53:24.183026

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: agm005158874).

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 agm005158874
data_agm005158874
_cell_length_a     4.07464
_cell_length_b     10.16659
_cell_length_c     13.90875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.55997
_cell_volume       564.48501
_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 0.87376 0.74752 0.81270 1.00000
  Rb2 Rb 0.11241 0.22481 0.68551 1.00000
  Rb3 Rb 0.12624 0.25248 0.31270 1.00000
  Rb4 Rb 0.88759 0.77519 0.18551 1.00000
  U1 U 0.78785 0.57571 0.51743 1.00000
  U2 U 0.21215 0.42429 0.01743 1.00000
  Hg1 Hg 0.55776 0.11553 0.93693 1.00000
  Hg2 Hg 0.44224 0.88447 0.43693 1.00000
  S1 S 0.33363 0.66725 0.00456 1.00000
  S2 S 0.70483 0.40965 0.89581 1.00000
  S3 S 0.50261 0.00522 0.78558 1.00000
  S4 S 0.28348 0.56696 0.63604 1.00000
  S5 S 0.91634 0.83267 0.54941 1.00000
  S6 S 0.66637 0.33275 0.50456 1.00000
  S7 S 0.29517 0.59035 0.39581 1.00000
  S8 S 0.49739 0.99478 0.28558 1.00000
  S9 S 0.71652 0.43304 0.13604 1.00000
  S10 S 0.08366 0.16733 0.04941 1.00000
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