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RbCaSm2CuS5

Alexandria ALEX

Alex-ID: agm010886178 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbCaSm2CuS5
Alex-ID
agm010886178
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
495.11
ų
Cell a
7.2226
Å
Cell b
7.2226
Å
Cell c
17.6159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaSm2CuS5
Rb
2.00 · 10.0%
Ca
2.00 · 10.0%
Sm
4.00 · 20.0%
Cu
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0760
eV/atom
Corrected total energy
-115.8019
eV
Raw total energy
-109.1673
eV

Electronic Structure

Indirect band gap
1.3045
eV
Direct band gap
1.3102
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

RbCaSm2CuS5

Computed at

2024-04-24 09:22:02.279454

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: agm010886178).

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 agm010886178
data_agm010886178
_cell_length_a     7.22261
_cell_length_b     7.22261
_cell_length_c     17.61587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.39944
_cell_volume       495.11130
_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 0.52711 0.47289 0.25000 1.00000
  Rb2 Rb 0.47289 0.52711 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.72979 0.27021 0.60235 1.00000
  Sm2 Sm 0.27021 0.72979 0.39765 1.00000
  Sm3 Sm 0.27021 0.72979 0.10235 1.00000
  Sm4 Sm 0.72979 0.27021 0.89765 1.00000
  Cu1 Cu 0.80316 0.19684 0.25000 1.00000
  Cu2 Cu 0.19684 0.80316 0.75000 1.00000
  S1 S 0.63950 0.36050 0.04639 1.00000
  S2 S 0.36050 0.63950 0.95361 1.00000
  S3 S 0.36050 0.63950 0.54639 1.00000
  S4 S 0.63950 0.36050 0.45361 1.00000
  S5 S 0.89687 0.10313 0.13788 1.00000
  S6 S 0.10313 0.89687 0.86212 1.00000
  S7 S 0.10313 0.89687 0.63788 1.00000
  S8 S 0.89687 0.10313 0.36212 1.00000
  S9 S 0.21002 0.78998 0.25000 1.00000
  S10 S 0.78998 0.21002 0.75000 1.00000
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