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RbTmHgCl6

Alexandria ALEX

Alex-ID: agm005073737 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbTmHgCl6
Alex-ID
agm005073737
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
612.71
ų
Cell a
6.9865
Å
Cell b
6.9865
Å
Cell c
14.4948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTmHgCl6
Rb
2.00 · 11.1%
Tm
2.00 · 11.1%
Hg
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-2.0564
eV/atom
Corrected total energy
-63.6616
eV
Raw total energy
-63.6615
eV

Electronic Structure

Indirect band gap
2.7832
eV
Direct band gap
2.7832
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

HgCl2 RbTm2Cl7 Rb3TmCl6

Computed at

2022-08-06 14:08:32.760279

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: agm005073737).

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 agm005073737
data_agm005073737
_cell_length_a     6.98646
_cell_length_b     6.98646
_cell_length_c     14.49477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       612.71255
_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
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66667 0.33333 0.25000 1.00000
  Tm2 Tm 0.33333 0.66667 0.75000 1.00000
  Hg1 Hg 0.33333 0.66667 0.25000 1.00000
  Hg2 Hg 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.62840 0.61741 0.14432 1.00000
  Cl2 Cl 0.98901 0.37160 0.14432 1.00000
  Cl3 Cl 0.37160 0.98901 0.64432 1.00000
  Cl4 Cl 0.01099 0.62840 0.85568 1.00000
  Cl5 Cl 0.38259 0.37160 0.35568 1.00000
  Cl6 Cl 0.98901 0.61741 0.35568 1.00000
  Cl7 Cl 0.61741 0.98901 0.85568 1.00000
  Cl8 Cl 0.62840 0.01099 0.35568 1.00000
  Cl9 Cl 0.01099 0.38259 0.64432 1.00000
  Cl10 Cl 0.38259 0.01099 0.14432 1.00000
  Cl11 Cl 0.61741 0.62840 0.64432 1.00000
  Cl12 Cl 0.37160 0.38259 0.85568 1.00000
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