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RbSc(CuBr4)2

Alexandria ALEX

Alex-ID: agm004885166 · Space group: C2/m (#12)

Basic Information

Formula
RbSc(CuBr4)2
Alex-ID
agm004885166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.97
ų
Cell a
6.5249
Å
Cell b
6.5249
Å
Cell c
10.1656
Å
α angle
88.19
°
β angle
88.19
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc(CuBr4)2
Rb
1.00 · 8.3%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.9248
eV/atom
Corrected total energy
-40.0996
eV
Raw total energy
-40.0996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.0388
Total magnetisation
2.1005
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

Rb3Sc2Br9 CuBr2 ScBr3

Computed at

2023-01-06 20:35:34.366546

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: agm004885166).

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 agm004885166
data_agm004885166
_cell_length_a     6.52487
_cell_length_b     6.52487
_cell_length_c     10.16555
_cell_angle_alpha  88.18794
_cell_angle_beta   88.18794
_cell_angle_gamma  71.44065
_cell_volume       409.96936
_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 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64123 0.64123 0.21282 1.00000
  Cu2 Cu 0.35877 0.35877 0.78718 1.00000
  Br1 Br 0.76273 0.23961 0.80624 1.00000
  Br2 Br 0.74884 0.74884 0.00302 1.00000
  Br3 Br 0.67324 0.67324 0.43691 1.00000
  Br4 Br 0.32676 0.32676 0.56309 1.00000
  Br5 Br 0.25116 0.25116 0.99698 1.00000
  Br6 Br 0.23961 0.76273 0.80624 1.00000
  Br7 Br 0.76039 0.23727 0.19376 1.00000
  Br8 Br 0.23727 0.76039 0.19376 1.00000
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