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Rb2UAuSe4

Alexandria ALEX

Alex-ID: agm004761908 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Rb2UAuSe4
Alex-ID
agm004761908
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
281.60
ų
Cell a
7.1663
Å
Cell b
7.1663
Å
Cell c
7.1663
Å
α angle
104.30
°
β angle
112.12
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UAuSe4
Rb
2.00 · 25.0%
U
1.00 · 12.5%
Au
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
-0.7514
eV/atom
Corrected total energy
-36.4740
eV
Raw total energy
-36.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
7.6049
Total magnetisation
0.9919
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Rb2USe4 Rb3(USe3)2 RbAu3Se2

Computed at

2022-07-20 17:35:15.527123

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: agm004761908).

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 agm004761908
data_agm004761908
_cell_length_a     7.16629
_cell_length_b     7.16629
_cell_length_c     7.16629
_cell_angle_alpha  104.29770
_cell_angle_beta   112.11829
_cell_angle_gamma  112.11829
_cell_volume       281.59828
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.25000 0.75000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.57072 0.34026 0.43472 1.00000
  Se2 Se 0.09446 0.23046 0.65974 1.00000
  Se3 Se 0.90554 0.56528 0.13600 1.00000
  Se4 Se 0.42928 0.86400 0.76954 1.00000
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