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RbSm(CuBr4)2

Alexandria ALEX

Alex-ID: agm004897643 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
RbSm(CuBr4)2
Alex-ID
agm004897643
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
376.40
ų
Cell a
6.9144
Å
Cell b
6.9144
Å
Cell c
9.2676
Å
α angle
111.90
°
β angle
111.90
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.9520
eV/atom
Corrected total energy
-38.8185
eV
Raw total energy
-38.8185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9101
Total magnetisation
1.7084
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Rb2SmBr5 RbSm2Br7 CuBr2

Computed at

2022-12-21 03:53:30.105191

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: agm004897643).

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 agm004897643
data_agm004897643
_cell_length_a     6.91441
_cell_length_b     6.91441
_cell_length_c     9.26765
_cell_angle_alpha  111.90323
_cell_angle_beta   111.90323
_cell_angle_gamma  90.00000
_cell_volume       376.40243
_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 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.70726 0.85344 0.17381 1.00000
  Br2 Br 0.46656 0.32037 0.17381 1.00000
  Br3 Br 0.58632 0.64474 0.62050 1.00000
  Br4 Br 0.03418 0.97576 0.62050 1.00000
  Br5 Br 0.02424 0.41368 0.37950 1.00000
  Br6 Br 0.35526 0.96582 0.37950 1.00000
  Br7 Br 0.14656 0.53344 0.82619 1.00000
  Br8 Br 0.67963 0.29274 0.82619 1.00000
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