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RbCe2ZnS5

Alexandria ALEX

Alex-ID: agm005176565 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbCe2ZnS5
Alex-ID
agm005176565
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
428.18
ų
Cell a
7.8628
Å
Cell b
7.8628
Å
Cell c
8.8814
Å
α angle
116.27
°
β angle
116.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2ZnS5
Rb
2.00 · 11.1%
Ce
4.00 · 22.2%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.9109
eV/atom
Corrected total energy
-103.8978
eV
Raw total energy
-97.2632
eV

Electronic Structure

Indirect band gap
0.0151
eV
Direct band gap
0.0203
eV
DOS at Fermi level
15.1456
Total magnetisation
2.0629
μB

Additional Information

Prototype ID

ABC2D5_389_spg140

Decomposition

Rb(CeS2)3 Rb2(CeS2)3 ZnS

Computed at

2023-01-19 13:53:34.026867

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: agm005176565).

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 agm005176565
data_agm005176565
_cell_length_a     7.86283
_cell_length_b     7.86283
_cell_length_c     8.88142
_cell_angle_alpha  116.27348
_cell_angle_beta   116.27348
_cell_angle_gamma  90.00000
_cell_volume       428.18484
_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 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.16479 0.33521 0.00000 1.00000
  Ce2 Ce 0.66479 0.16479 1.00000 1.00000
  Ce3 Ce 0.33521 0.83521 0.00000 1.00000
  Ce4 Ce 0.83521 0.66479 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98354 0.48354 0.25342 1.00000
  S2 S 0.73012 0.23012 0.74658 1.00000
  S3 S 0.01646 0.51646 0.74658 1.00000
  S4 S 0.23012 0.01646 0.74658 1.00000
  S5 S 0.51646 0.73012 0.74658 1.00000
  S6 S 0.76988 0.98354 0.25342 1.00000
  S7 S 0.48354 0.26988 0.25342 1.00000
  S8 S 0.26988 0.76988 0.25342 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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