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Rb8CaHg4

Alexandria ALEX

Alex-ID: agm097611549 · Space group: Pm (#6)

Basic Information

Formula
Rb8CaHg4
Alex-ID
agm097611549
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
718.60
ų
Cell a
4.9017
Å
Cell b
13.5997
Å
Cell c
12.3251
Å
α angle
61.00
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8CaHg4
Rb
8.00 · 61.5%
Ca
1.00 · 7.7%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-12.6146
eV
Raw total energy
-12.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1023
eV
DOS at Fermi level
7.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Rb2Hg Rb3Hg CaHg

Computed at

2025-06-07 08:08:18

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: agm097611549).

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 agm097611549
data_agm097611549
_cell_length_a     4.90170
_cell_length_b     13.59967
_cell_length_c     12.32513
_cell_angle_alpha  61.00074
_cell_angle_beta   90.01046
_cell_angle_gamma  90.00820
_cell_volume       718.60296
_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 0.84637 0.11733 0.27279 1.00000
  Rb2 Rb 0.34601 0.69570 0.99419 1.00000
  Rb3 Rb 0.84630 0.70227 0.64251 1.00000
  Rb4 Rb 0.84617 0.25524 0.74066 1.00000
  Rb5 Rb 0.84601 0.69743 0.30326 1.00000
  Rb6 Rb 0.34626 0.37355 0.37557 1.00000
  Rb7 Rb 0.34633 0.38409 0.94525 1.00000
  Rb8 Rb 0.34643 0.00075 0.66063 1.00000
  Ca1 Ca 0.34589 0.99228 0.05937 1.00000
  Hg1 Hg 0.84592 0.93529 0.93145 1.00000
  Hg2 Hg 0.84621 0.45370 0.12333 1.00000
  Hg3 Hg 0.34580 0.50883 0.58582 1.00000
  Hg4 Hg 0.34629 0.88355 0.36517 1.00000
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