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Rb3Ce3ErS8

Alexandria ALEX

Alex-ID: agm048268342 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce3ErS8
Alex-ID
agm048268342
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
461.76
ų
Cell a
8.2939
Å
Cell b
8.2939
Å
Cell c
9.1546
Å
α angle
62.65
°
β angle
117.35
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce3ErS8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Er
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.1756
eV/atom
Corrected total energy
-90.9206
eV
Raw total energy
-85.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.5455
Total magnetisation
2.0151
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Rb2(CeS2)3 RbErS2

Computed at

2024-12-06 09:12:22

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: agm048268342).

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 agm048268342
data_agm048268342
_cell_length_a     8.29394
_cell_length_b     8.29394
_cell_length_c     9.15460
_cell_angle_alpha  62.65298
_cell_angle_beta   117.34702
_cell_angle_gamma  120.14799
_cell_volume       461.76483
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.27260 0.72740 0.30846 1.00000
  S2 S 0.72740 0.27260 0.69154 1.00000
  S3 S 0.77030 0.22970 0.31056 1.00000
  S4 S 0.22970 0.77030 0.68944 1.00000
  S5 S 0.27266 0.23485 0.31372 1.00000
  S6 S 0.72734 0.76515 0.68628 1.00000
  S7 S 0.76515 0.72734 0.31372 1.00000
  S8 S 0.23485 0.27266 0.68628 1.00000
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