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RbHg3Pt

Alexandria ALEX

Alex-ID: agm003134792 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
RbHg3Pt
Alex-ID
agm003134792
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
790.06
ų
Cell a
10.3767
Å
Cell b
10.3767
Å
Cell c
10.3767
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg3Pt
Rb
4.00 · 20.0%
Hg
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.0670
eV/atom
Corrected total energy
-33.8944
eV
Raw total energy
-33.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

RbHg3Pt

Computed at

2016-03-10 07:18:50

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: agm003134792).

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 agm003134792
data_agm003134792
_cell_length_a     10.37669
_cell_length_b     10.37669
_cell_length_c     10.37669
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       790.06360
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.12500 0.62500 0.12500 1.00000
  Rb3 Rb 0.62500 0.12500 0.12500 1.00000
  Rb4 Rb 0.12500 0.12500 0.62500 1.00000
  Hg1 Hg 0.67557 0.32443 0.32443 1.00000
  Hg2 Hg 0.92557 0.57443 0.57443 1.00000
  Hg3 Hg 0.57443 0.57443 0.92557 1.00000
  Hg4 Hg 0.57443 0.92557 0.92557 1.00000
  Hg5 Hg 0.92557 0.57443 0.92557 1.00000
  Hg6 Hg 0.67557 0.32443 0.67557 1.00000
  Hg7 Hg 0.57443 0.92557 0.57443 1.00000
  Hg8 Hg 0.92557 0.92557 0.57443 1.00000
  Hg9 Hg 0.32443 0.67557 0.32443 1.00000
  Hg10 Hg 0.32443 0.67557 0.67557 1.00000
  Hg11 Hg 0.32443 0.32443 0.67557 1.00000
  Hg12 Hg 0.67557 0.67557 0.32443 1.00000
  Pt1 Pt 0.62500 0.62500 0.62500 1.00000
  Pt2 Pt 0.62500 0.12500 0.62500 1.00000
  Pt3 Pt 0.12500 0.62500 0.62500 1.00000
  Pt4 Pt 0.62500 0.62500 0.12500 1.00000
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