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RbTlIn4Hg3

Alexandria ALEX

Alex-ID: agm085731003 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
RbTlIn4Hg3
Alex-ID
agm085731003
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
293.98
ų
Cell a
6.6207
Å
Cell b
6.6207
Å
Cell c
7.7443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlIn4Hg3
Rb
1.00 · 11.1%
Tl
1.00 · 11.1%
In
4.00 · 44.4%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-15.0470
eV
Raw total energy
-15.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

Rb2TlHg6 Tl6In In

Computed at

2025-02-23 10:15:21

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: agm085731003).

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 agm085731003
data_agm085731003
_cell_length_a     6.62068
_cell_length_b     6.62068
_cell_length_c     7.74430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.98040
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.80242 1.00000
  In2 In 0.66667 0.33333 0.19758 1.00000
  In3 In 0.66667 0.33333 0.80242 1.00000
  In4 In 0.33333 0.66667 0.19758 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
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