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Rb3Er(TmS3)2

Alexandria ALEX

Alex-ID: agm034216910 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Er(TmS3)2
Alex-ID
agm034216910
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.46
ų
Cell a
9.8426
Å
Cell b
9.8426
Å
Cell c
8.9800
Å
α angle
68.92
°
β angle
68.92
°
γ angle
23.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er(TmS3)2
Rb
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.1844
eV/atom
Corrected total energy
-67.3858
eV
Raw total energy
-63.4051
eV

Electronic Structure

Indirect band gap
2.3620
eV
Direct band gap
2.5166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Rb3Er(TmS3)2

Computed at

2024-11-09 03:36:12.828899

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: agm034216910).

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 agm034216910
data_agm034216910
_cell_length_a     9.84260
_cell_length_b     9.84260
_cell_length_c     8.97999
_cell_angle_alpha  68.91713
_cell_angle_beta   68.91713
_cell_angle_gamma  23.64248
_cell_volume       324.46044
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.16657 0.16657 0.66692 1.00000
  Rb3 Rb 0.83343 0.83343 0.33308 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16689 0.16689 0.16640 1.00000
  Tm2 Tm 0.83311 0.83311 0.83360 1.00000
  S1 S 0.65373 0.65373 0.38248 1.00000
  S2 S 0.31990 0.31990 0.04961 1.00000
  S3 S 0.34627 0.34627 0.61752 1.00000
  S4 S 0.98626 0.98626 0.71767 1.00000
  S5 S 0.01374 0.01374 0.28233 1.00000
  S6 S 0.68010 0.68010 0.95039 1.00000
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