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Rb2Na6CdHg

Alexandria ALEX

Alex-ID: agm004938540 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb2Na6CdHg
Alex-ID
agm004938540
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
865.53
ų
Cell a
9.3029
Å
Cell b
8.1114
Å
Cell c
11.4699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na6CdHg
Rb
4.00 · 20.0%
Na
12.00 · 60.0%
Cd
2.00 · 10.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.0295
eV/atom
Corrected total energy
-22.8581
eV
Raw total energy
-22.8581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
8.3733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

Na6Cd7 Na8Hg3 Rb Na

Computed at

2022-07-27 05:56:51.244393

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: agm004938540).

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 agm004938540
data_agm004938540
_cell_length_a     9.30294
_cell_length_b     8.11145
_cell_length_c     11.46995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       865.52628
_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 0.50000 0.74259 0.25952 1.00000
  Rb2 Rb 0.00000 0.25741 0.75952 1.00000
  Rb3 Rb 0.50000 0.74259 0.74048 1.00000
  Rb4 Rb 0.00000 0.25741 0.24048 1.00000
  Na1 Na 0.50000 0.23929 0.25189 1.00000
  Na2 Na 0.50000 0.23929 0.74811 1.00000
  Na3 Na 0.00000 0.76071 0.24811 1.00000
  Na4 Na 0.00000 0.76071 0.75189 1.00000
  Na5 Na 0.19731 0.93501 0.50000 1.00000
  Na6 Na 0.80269 0.93501 0.50000 1.00000
  Na7 Na 0.29659 0.40996 0.50000 1.00000
  Na8 Na 0.70341 0.40996 0.50000 1.00000
  Na9 Na 0.79659 0.59004 0.00000 1.00000
  Na10 Na 0.20341 0.59004 0.00000 1.00000
  Na11 Na 0.30269 0.06499 0.00000 1.00000
  Na12 Na 0.69731 0.06499 0.00000 1.00000
  Cd1 Cd 0.00000 0.59935 0.50000 1.00000
  Cd2 Cd 0.50000 0.40065 0.00000 1.00000
  Hg1 Hg 0.50000 0.08818 0.50000 1.00000
  Hg2 Hg 0.00000 0.91182 0.00000 1.00000
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