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Rb2Tl9Ni

Alexandria ALEX

Alex-ID: agm101853909 · Space group: Cm (#8)

Basic Information

Formula
Rb2Tl9Ni
Alex-ID
agm101853909
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
389.44
ų
Cell a
3.7473
Å
Cell b
10.2877
Å
Cell c
10.9909
Å
α angle
110.82
°
β angle
99.78
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl9Ni
Rb
2.00 · 16.7%
Tl
9.00 · 75.0%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-28.6770
eV
Raw total energy
-28.6770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

RbTl3 Tl Ni

Computed at

2025-05-23 20:03:31

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: agm101853909).

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 agm101853909
data_agm101853909
_cell_length_a     3.74728
_cell_length_b     10.28765
_cell_length_c     10.99094
_cell_angle_alpha  110.82069
_cell_angle_beta   99.78010
_cell_angle_gamma  90.00948
_cell_volume       389.43980
_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 0.19100 0.71552 0.38098 1.00000
  Rb2 Rb 0.37460 0.27958 0.75928 1.00000
  Tl1 Tl 0.57314 0.86403 0.14848 1.00000
  Tl2 Tl 0.99593 0.58983 0.99412 1.00000
  Tl3 Tl 0.75647 0.43171 0.50217 1.00000
  Tl4 Tl 0.57380 0.39536 0.14531 1.00000
  Tl5 Tl 0.48191 0.05518 0.96111 1.00000
  Tl6 Tl 0.12365 0.17381 0.24552 1.00000
  Tl7 Tl 0.38175 0.66865 0.76316 1.00000
  Tl8 Tl 0.72385 0.07283 0.45438 1.00000
  Tl9 Tl 0.84893 0.90781 0.69621 1.00000
  Ni1 Ni 0.97498 0.84569 0.94927 1.00000
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