Navigation

HEAS Data Platform · Materials Science Database

RbNaUS3

Alexandria ALEX

Alex-ID: agm005035007 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbNaUS3
Alex-ID
agm005035007
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
339.11
ų
Cell a
4.1380
Å
Cell b
10.3697
Å
Cell c
8.0128
Å
α angle
99.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaUS3
Rb
2.00 · 16.7%
Na
2.00 · 16.7%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.6518
eV/atom
Corrected total energy
-71.7355
eV
Raw total energy
-67.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
12.9966
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_416_spg11

Decomposition

Na2US3 Rb3Na(US3)2

Computed at

2022-07-06 06:52:28.067751

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: agm005035007).

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 agm005035007
data_agm005035007
_cell_length_a     4.13803
_cell_length_b     10.36969
_cell_length_c     8.01282
_cell_angle_alpha  99.50673
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.10847
_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 0.25000 0.33383 0.40245 1.00000
  Rb2 Rb 0.75000 0.66617 0.59755 1.00000
  Na1 Na 0.25000 0.02332 0.70106 1.00000
  Na2 Na 0.75000 0.97668 0.29894 1.00000
  U1 U 0.25000 0.67346 0.10026 1.00000
  U2 U 0.75000 0.32654 0.89974 1.00000
  S1 S 0.75000 0.80226 0.98687 1.00000
  S2 S 0.25000 0.19774 0.01313 1.00000
  S3 S 0.25000 0.82374 0.39597 1.00000
  S4 S 0.75000 0.17626 0.60403 1.00000
  S5 S 0.75000 0.51722 0.18898 1.00000
  S6 S 0.25000 0.48278 0.81102 1.00000
Get direct link