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Rb4Er(US4)3

Alexandria ALEX

Alex-ID: agm045528985 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Er(US4)3
Alex-ID
agm045528985
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
565.33
ų
Cell a
9.0221
Å
Cell b
9.0221
Å
Cell c
9.0221
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Er(US4)3
Rb
4.00 · 20.0%
Er
1.00 · 5.0%
U
3.00 · 15.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.7817
eV/atom
Corrected total energy
-127.4618
eV
Raw total energy
-119.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7469
Total magnetisation
1.0637
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

Rb4U3S10 Rb2US4 Rb3Er7S12 US3

Computed at

2025-01-25 05:57:14

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: agm045528985).

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 agm045528985
data_agm045528985
_cell_length_a     9.02210
_cell_length_b     9.02210
_cell_length_c     9.02210
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       565.32903
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.75000 0.25000 1.00000
  S2 S 0.00000 0.74098 0.74098 1.00000
  S3 S 0.00000 0.25902 0.25902 1.00000
  S4 S 0.50000 0.25000 0.75000 1.00000
  S5 S 0.74098 0.00000 0.74098 1.00000
  S6 S 0.25902 0.00000 0.25902 1.00000
  S7 S 0.25000 0.50000 0.75000 1.00000
  S8 S 0.75000 0.50000 0.25000 1.00000
  S9 S 0.25000 0.75000 0.50000 1.00000
  S10 S 0.74098 0.74098 0.00000 1.00000
  S11 S 0.75000 0.25000 0.50000 1.00000
  S12 S 0.25902 0.25902 0.00000 1.00000
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