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Rb2LiAg2Br7

Alexandria ALEX

Alex-ID: agm004591010 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2LiAg2Br7
Alex-ID
agm004591010
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
399.47
ų
Cell a
5.4146
Å
Cell b
5.4146
Å
Cell c
14.1647
Å
α angle
78.86
°
β angle
78.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiAg2Br7
Rb
2.00 · 16.7%
Li
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.8720
eV/atom
Corrected total energy
-31.7255
eV
Raw total energy
-31.7255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

RbAgBr3 LiBr

Computed at

2022-06-25 13:39:53.890539

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: agm004591010).

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 agm004591010
data_agm004591010
_cell_length_a     5.41462
_cell_length_b     5.41462
_cell_length_c     14.16475
_cell_angle_alpha  78.85754
_cell_angle_beta   78.85754
_cell_angle_gamma  89.99640
_cell_volume       399.47439
_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 0.82336 0.82336 0.35261 1.00000
  Rb2 Rb 0.17664 0.17664 0.64739 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.59746 0.59746 0.80509 1.00000
  Ag2 Ag 0.40254 0.40254 0.19491 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30291 0.30291 0.39202 1.00000
  Br3 Br 0.69709 0.69709 0.60798 1.00000
  Br4 Br 0.91435 0.41541 0.17158 1.00000
  Br5 Br 0.41541 0.91435 0.17158 1.00000
  Br6 Br 0.58459 0.08565 0.82842 1.00000
  Br7 Br 0.08565 0.58459 0.82842 1.00000
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