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Rb4Tl2Ag

Alexandria ALEX

Alex-ID: agm096593259 · Space group: P2/m (#10)

Basic Information

Formula
Rb4Tl2Ag
Alex-ID
agm096593259
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
369.25
ų
Cell a
5.5099
Å
Cell b
6.2852
Å
Cell c
10.6638
Å
α angle
90.00
°
β angle
89.04
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl2Ag
Rb
4.00 · 57.1%
Tl
2.00 · 28.6%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
0.0586
eV/atom
Corrected total energy
-11.0440
eV
Raw total energy
-11.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Rb8Tl11 Rb Ag

Computed at

2025-04-11 11:57:02

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: agm096593259).

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 agm096593259
data_agm096593259
_cell_length_a     5.50995
_cell_length_b     6.28522
_cell_length_c     10.66375
_cell_angle_alpha  89.99921
_cell_angle_beta   89.03524
_cell_angle_gamma  89.96574
_cell_volume       369.24645
_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 0.71486 0.49979 0.16781 1.00000
  Rb2 Rb 0.71574 0.00016 0.66579 1.00000
  Rb3 Rb 0.28234 0.00002 0.33384 1.00000
  Rb4 Rb 0.28607 0.50004 0.83258 1.00000
  Tl1 Tl 0.00010 0.99881 0.99954 1.00000
  Tl2 Tl 0.00074 0.50035 0.50035 1.00000
  Ag1 Ag 0.50016 0.00082 0.00009 1.00000
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