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RbSm(AgBr4)2

Alexandria ALEX

Alex-ID: agm004897656 · Space group: I-4 (#82)

Basic Information

Formula
RbSm(AgBr4)2
Alex-ID
agm004897656
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
407.84
ų
Cell a
7.2031
Å
Cell b
7.2031
Å
Cell c
9.3665
Å
α angle
112.61
°
β angle
112.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSm(AgBr4)2
Rb
1.00 · 8.3%
Sm
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.9331
eV/atom
Corrected total energy
-35.9739
eV
Raw total energy
-35.9739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.5740
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

RbAgBr3 RbSm2Br7 Br AgBr

Computed at

2022-12-19 01:51:59.502256

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: agm004897656).

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 agm004897656
data_agm004897656
_cell_length_a     7.20309
_cell_length_b     7.20309
_cell_length_c     9.36651
_cell_angle_alpha  112.61351
_cell_angle_beta   112.61351
_cell_angle_gamma  90.00000
_cell_volume       407.84400
_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 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.73327 0.85136 0.12014 1.00000
  Br2 Br 0.38687 0.26878 0.12014 1.00000
  Br3 Br 0.63042 0.71242 0.68380 1.00000
  Br4 Br 0.05338 0.97137 0.68380 1.00000
  Br5 Br 0.02863 0.36958 0.31620 1.00000
  Br6 Br 0.28758 0.94662 0.31620 1.00000
  Br7 Br 0.14864 0.61313 0.87986 1.00000
  Br8 Br 0.73122 0.26673 0.87986 1.00000
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