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Rb2SnHgSb

Alexandria ALEX

Alex-ID: agm005001663 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2SnHgSb
Alex-ID
agm005001663
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
468.41
ų
Cell a
4.5327
Å
Cell b
10.5023
Å
Cell c
11.3722
Å
α angle
120.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnHgSb
Rb
4.00 · 40.0%
Sn
2.00 · 20.0%
Hg
2.00 · 20.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-23.4926
eV
Raw total energy
-23.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1576_spg11

Decomposition

Rb4HgSb2 RbHg2 Rb4Sn21Hg2 RbHgSb

Computed at

2022-07-05 01:55:57.197718

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: agm005001663).

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 agm005001663
data_agm005001663
_cell_length_a     4.53268
_cell_length_b     10.50227
_cell_length_c     11.37220
_cell_angle_alpha  120.08798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.41156
_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 0.75000 0.71994 0.60411 1.00000
  Rb2 Rb 0.75000 0.73710 0.12044 1.00000
  Rb3 Rb 0.25000 0.28006 0.39589 1.00000
  Rb4 Rb 0.25000 0.26290 0.87956 1.00000
  Sn1 Sn 0.25000 0.59223 0.81527 1.00000
  Sn2 Sn 0.75000 0.40777 0.18473 1.00000
  Hg1 Hg 0.25000 0.91278 0.90713 1.00000
  Hg2 Hg 0.75000 0.08722 0.09287 1.00000
  Sb1 Sb 0.25000 0.60110 0.30739 1.00000
  Sb2 Sb 0.75000 0.39890 0.69261 1.00000
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