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Rb2HgAs2

Alexandria ALEX

Alex-ID: agm002909583 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2HgAs2
Alex-ID
agm002909583
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.12
ų
Cell a
6.7000
Å
Cell b
6.7000
Å
Cell c
6.6131
Å
α angle
59.56
°
β angle
59.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgAs2
As
2.00 · 40.0%
Hg
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-0.1628
eV/atom
Corrected total energy
-12.4091
eV
Raw total energy
-12.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.8950
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Rb2As3 RbHgAs Rb4HgAs2

Computed at

2017-11-06 22:46:56

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: agm002909583).

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 agm002909583
data_agm002909583
_cell_length_a     6.69998
_cell_length_b     6.69998
_cell_length_c     6.61314
_cell_angle_alpha  59.56467
_cell_angle_beta   59.56467
_cell_angle_gamma  90.00000
_cell_volume       207.11980
_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
  As1 As 0.37501 0.37501 0.24999 1.00000
  As2 As 0.62499 0.62499 0.75001 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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