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Rb4HgAs2

Alexandria ALEX

Alex-ID: agm096502880 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb4HgAs2
Alex-ID
agm096502880
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.33
ų
Cell a
5.4317
Å
Cell b
6.1122
Å
Cell c
9.8354
Å
α angle
83.42
°
β angle
89.08
°
γ angle
89.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4HgAs2
Rb
4.00 · 57.1%
Hg
1.00 · 14.3%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-15.1269
eV
Raw total energy
-15.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
5.9983
Total magnetisation
0.9256
μB

Additional Information

Prototype ID

AB2C4_171_spg82

Decomposition

Rb4HgAs2

Computed at

2025-04-10 14:08:16

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: agm096502880).

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 agm096502880
data_agm096502880
_cell_length_a     5.43175
_cell_length_b     6.11221
_cell_length_c     9.83542
_cell_angle_alpha  83.41962
_cell_angle_beta   89.08229
_cell_angle_gamma  89.45867
_cell_volume       324.33361
_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 0.83825 0.46033 0.16916 1.00000
  Rb2 Rb 0.77717 0.06380 0.66517 1.00000
  Rb3 Rb 0.25970 0.87501 0.35517 1.00000
  Rb4 Rb 0.23837 0.53093 0.78731 1.00000
  Hg1 Hg 0.56338 0.99226 0.00903 1.00000
  As1 As 0.06918 0.99258 0.99914 1.00000
  As2 As 0.75394 0.58509 0.51504 1.00000
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