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Rb3Pt

Alexandria ALEX

Alex-ID: agm005496097 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb3Pt
Alex-ID
agm005496097
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
373.33
ų
Cell a
9.1137
Å
Cell b
9.1137
Å
Cell c
5.1901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pt
Rb
6.00 · 75.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-16.9545
eV
Raw total energy
-16.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2608
eV
DOS at Fermi level
2.9332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_26_spg194

Decomposition

RbPt2 Rb

Computed at

2023-03-19 03:19:29.359777

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: agm005496097).

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 agm005496097
data_agm005496097
_cell_length_a     9.11366
_cell_length_b     9.11366
_cell_length_c     5.19008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       373.32781
_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 0.19448 0.38896 0.75000 1.00000
  Rb2 Rb 0.19448 0.80552 0.75000 1.00000
  Rb3 Rb 0.38896 0.19448 0.25000 1.00000
  Rb4 Rb 0.80552 0.19448 0.25000 1.00000
  Rb5 Rb 0.80552 0.61104 0.25000 1.00000
  Rb6 Rb 0.61104 0.80552 0.75000 1.00000
  Pt1 Pt 0.33333 0.66667 0.25000 1.00000
  Pt2 Pt 0.66667 0.33333 0.75000 1.00000
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