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RbMg2Hg3

Alexandria ALEX

Alex-ID: agm005703850 · Space group: Cmcm (#63)

Basic Information

Formula
RbMg2Hg3
Alex-ID
agm005703850
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
352.05
ų
Cell a
6.4181
Å
Cell b
7.5607
Å
Cell c
7.5607
Å
α angle
106.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg2Hg3
Rb
2.00 · 16.7%
Mg
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-12.5994
eV
Raw total energy
-12.5994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
6.0243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

RbHg2 Mg2Hg

Computed at

2023-08-22 13:43:29.767125

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: agm005703850).

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 agm005703850
data_agm005703850
_cell_length_a     6.41813
_cell_length_b     7.56067
_cell_length_c     7.56067
_cell_angle_alpha  106.35005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.04748
_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 0.25000 0.34300 0.34300 1.00000
  Rb2 Rb 0.75000 0.65700 0.65700 1.00000
  Mg1 Mg 0.50000 0.80280 0.19720 1.00000
  Mg2 Mg 0.00000 0.80280 0.19720 1.00000
  Mg3 Mg 0.00000 0.19720 0.80280 1.00000
  Mg4 Mg 0.50000 0.19720 0.80280 1.00000
  Hg1 Hg 0.75000 0.47669 0.08267 1.00000
  Hg2 Hg 0.75000 0.08267 0.47669 1.00000
  Hg3 Hg 0.25000 0.52331 0.91733 1.00000
  Hg4 Hg 0.75000 0.07364 0.07364 1.00000
  Hg5 Hg 0.25000 0.92636 0.92636 1.00000
  Hg6 Hg 0.25000 0.91733 0.52331 1.00000
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