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RbSm2Cl7

Alexandria ALEX

Alex-ID: agm003508587 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
RbSm2Cl7
Alex-ID
agm003508587
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.70
ų
Cell a
5.4240
Å
Cell b
8.2121
Å
Cell c
8.2121
Å
α angle
116.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSm2Cl7
Rb
1.00 · 10.0%
Sm
2.00 · 20.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.6411
eV/atom
Corrected total energy
-45.6022
eV
Raw total energy
-45.6022
eV

Electronic Structure

Indirect band gap
3.7489
eV
Direct band gap
3.8290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_17_spg65

Decomposition

RbSm2Cl7

Computed at

2022-03-12 18:30:19.376200

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: agm003508587).

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 agm003508587
data_agm003508587
_cell_length_a     5.42396
_cell_length_b     8.21209
_cell_length_c     8.21209
_cell_angle_alpha  116.37926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.69541
_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
  Sm1 Sm 0.50000 0.69689 0.30311 1.00000
  Sm2 Sm 0.50000 0.30311 0.69689 1.00000
  Cl1 Cl 0.00000 0.70905 0.29095 1.00000
  Cl2 Cl 0.00000 0.29095 0.70905 1.00000
  Cl3 Cl 0.50000 0.04860 0.32741 1.00000
  Cl4 Cl 0.50000 0.95140 0.67259 1.00000
  Cl5 Cl 0.50000 0.32741 0.04860 1.00000
  Cl6 Cl 0.50000 0.67259 0.95140 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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