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RbNa2TeS4

Alexandria ALEX

Alex-ID: agm004869985 · Space group: Imma (#74)

Basic Information

Formula
RbNa2TeS4
Alex-ID
agm004869985
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
454.19
ų
Cell a
9.1417
Å
Cell b
9.1417
Å
Cell c
8.1875
Å
α angle
116.61
°
β angle
116.61
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2TeS4
Rb
2.00 · 12.5%
Na
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
-0.8280
eV/atom
Corrected total energy
-59.7617
eV
Raw total energy
-54.4540
eV

Electronic Structure

Indirect band gap
0.1589
eV
Direct band gap
0.3307
eV
DOS at Fermi level
0.3688
Total magnetisation
1.9676
μB

Additional Information

Prototype ID

ABC2D4_608_spg74

Decomposition

Rb2S3 Rb2TeS3 Na2TeS3 Na2S

Computed at

2023-02-07 15:45:52.181156

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: agm004869985).

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 agm004869985
data_agm004869985
_cell_length_a     9.14170
_cell_length_b     9.14170
_cell_length_c     8.18755
_cell_angle_alpha  116.60893
_cell_angle_beta   116.60895
_cell_angle_gamma  104.17076
_cell_volume       454.19028
_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 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.24169 0.87627 0.05894 1.00000
  S2 S 0.62372 0.25832 0.44106 1.00000
  S3 S 0.37627 0.74167 0.55894 1.00000
  S4 S 0.75833 0.12373 0.94106 1.00000
  S5 S 0.76716 0.73302 0.98381 1.00000
  S6 S 0.76698 0.73284 0.51619 1.00000
  S7 S 0.23302 0.26716 0.48381 1.00000
  S8 S 0.23284 0.26698 0.01619 1.00000
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