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RbThMgS3

Alexandria ALEX

Alex-ID: agm002344707 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbThMgS3
Alex-ID
agm002344707
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.44
ų
Cell a
4.0900
Å
Cell b
7.8332
Å
Cell c
11.1379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbThMgS3
Mg
2.00 · 16.7%
S
6.00 · 50.0%
Rb
2.00 · 16.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-1.7993
eV/atom
Corrected total energy
-66.3248
eV
Raw total energy
-62.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.1832
Total magnetisation
1.6882
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rb2ThS3 ThS MgS

Computed at

2019-02-27 08:07:47

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: agm002344707).

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 agm002344707
data_agm002344707
_cell_length_a     4.08995
_cell_length_b     7.83318
_cell_length_c     11.13790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14505
_cell_volume       344.43512
_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
  Mg1 Mg 0.45789 0.91568 0.25000 1.00000
  Mg2 Mg 0.54211 0.08432 0.75000 1.00000
  S1 S 0.62503 0.24968 0.93578 1.00000
  S2 S 0.37497 0.75032 0.06422 1.00000
  S3 S 0.94908 0.89825 0.75000 1.00000
  S4 S 0.05092 0.10175 0.25000 1.00000
  S5 S 0.37497 0.75032 0.43578 1.00000
  S6 S 0.62503 0.24968 0.56422 1.00000
  Rb1 Rb 0.73643 0.47299 0.25000 1.00000
  Rb2 Rb 0.26357 0.52701 0.75000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
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