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RbNa2MoS4

Alexandria ALEX

Alex-ID: agm004872989 · Space group: I-42m (#121)

Basic Information

Formula
RbNa2MoS4
Alex-ID
agm004872989
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
228.63
ų
Cell a
7.2519
Å
Cell b
7.2519
Å
Cell c
6.7162
Å
α angle
122.55
°
β angle
122.55
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2MoS4
Rb
1.00 · 12.5%
Na
2.00 · 25.0%
Mo
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-1.2375
eV/atom
Corrected total energy
-40.8468
eV
Raw total energy
-38.1930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
3.9025
Total magnetisation
1.0119
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Rb2MoS4 Na2S MoS2

Computed at

2022-07-17 06:59:46.425555

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: agm004872989).

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 agm004872989
data_agm004872989
_cell_length_a     7.25190
_cell_length_b     7.25190
_cell_length_c     6.71621
_cell_angle_alpha  122.55354
_cell_angle_beta   122.55354
_cell_angle_gamma  90.19028
_cell_volume       228.62804
_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 0.00009 0.00009 0.00019 1.00000
  Na1 Na 0.75141 0.25141 0.50282 1.00000
  Na2 Na 0.25141 0.75141 0.50282 1.00000
  Mo1 Mo 0.49967 0.49967 0.99934 1.00000
  S1 S 0.53255 0.53255 0.70394 1.00000
  S2 S 0.46661 0.82716 0.29377 1.00000
  S3 S 0.82716 0.46661 0.29377 1.00000
  S4 S 0.17139 0.17139 0.70394 1.00000
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