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Rb2Mg(US3)2

Alexandria ALEX

Alex-ID: agm004585877 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Mg(US3)2
Alex-ID
agm004585877
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.01
ų
Cell a
6.8678
Å
Cell b
6.8678
Å
Cell c
8.1765
Å
α angle
97.78
°
β angle
97.78
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg(US3)2
Rb
2.00 · 18.2%
Mg
1.00 · 9.1%
U
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7631
eV/atom
Corrected total energy
-70.2647
eV
Raw total energy
-66.2839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1167
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Mg(US3)2

Computed at

2022-06-24 03:46:15.755951

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: agm004585877).

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 agm004585877
data_agm004585877
_cell_length_a     6.86784
_cell_length_b     6.86784
_cell_length_c     8.17648
_cell_angle_alpha  97.78195
_cell_angle_beta   97.78195
_cell_angle_gamma  120.13917
_cell_volume       321.00744
_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 0.83593 0.16407 0.00000 1.00000
  Rb2 Rb 0.16407 0.83593 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33420 0.66580 0.50000 1.00000
  U2 U 0.66580 0.33420 0.50000 1.00000
  S1 S 0.73110 0.73110 0.68180 1.00000
  S2 S 0.05822 0.39430 0.68386 1.00000
  S3 S 0.26890 0.26890 0.31820 1.00000
  S4 S 0.39430 0.05822 0.68386 1.00000
  S5 S 0.94178 0.60570 0.31614 1.00000
  S6 S 0.60570 0.94178 0.31614 1.00000
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