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Rb2Sc3Cu5Se8

Alexandria ALEX

Alex-ID: agm009488805 · Space group: Cm (#8)

Basic Information

Formula
Rb2Sc3Cu5Se8
Alex-ID
agm009488805
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
394.25
ų
Cell a
7.4122
Å
Cell b
7.4122
Å
Cell c
14.6076
Å
α angle
70.25
°
β angle
70.25
°
γ angle
31.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sc3Cu5Se8
Rb
2.00 · 11.1%
Sc
3.00 · 16.7%
Cu
5.00 · 27.8%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.9756
eV/atom
Corrected total energy
-87.2144
eV
Raw total energy
-87.2144
eV

Electronic Structure

Indirect band gap
0.6891
eV
Direct band gap
0.6928
eV
DOS at Fermi level
-0.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

Rb(CuSe)3 RbSc3Se5 Cu

Computed at

2024-04-10 16:39:50.329059

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: agm009488805).

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 agm009488805
data_agm009488805
_cell_length_a     7.41225
_cell_length_b     7.41225
_cell_length_c     14.60759
_cell_angle_alpha  70.25159
_cell_angle_beta   70.25159
_cell_angle_gamma  31.64505
_cell_volume       394.24690
_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 0.98832 0.98832 0.99398 1.00000
  Rb2 Rb 0.64999 0.64999 0.57750 1.00000
  Sc1 Sc 0.97006 0.97006 0.40502 1.00000
  Sc2 Sc 0.66661 0.66661 0.17325 1.00000
  Sc3 Sc 0.79743 0.79743 0.78945 1.00000
  Cu1 Cu 0.27228 0.27228 0.98718 1.00000
  Cu2 Cu 0.34850 0.34850 0.60836 1.00000
  Cu3 Cu 0.00936 0.00936 0.75882 1.00000
  Cu4 Cu 0.21936 0.21936 0.33280 1.00000
  Cu5 Cu 0.41589 0.41589 0.25035 1.00000
  Se1 Se 0.41722 0.41722 0.83355 1.00000
  Se2 Se 0.68068 0.68068 0.98468 1.00000
  Se3 Se 0.30245 0.30245 0.15151 1.00000
  Se4 Se 0.18785 0.18785 0.74859 1.00000
  Se5 Se 0.94519 0.94519 0.60503 1.00000
  Se6 Se 0.33336 0.33336 0.43220 1.00000
  Se7 Se 0.61330 0.61330 0.37182 1.00000
  Se8 Se 0.02002 0.02002 0.20941 1.00000
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