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Rb2Pt3

Alexandria ALEX

Alex-ID: agm005506167 · Space group: Fdd2 (#43)

Basic Information

Formula
Rb2Pt3
Alex-ID
agm005506167
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
277.77
ų
Cell a
15.4821
Å
Cell b
14.0124
Å
Cell c
6.9074
Å
α angle
88.71
°
β angle
64.80
°
γ angle
26.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pt3
Rb
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4317
eV/atom
Formation energy
0.2657
eV/atom
Corrected total energy
-37.7415
eV
Raw total energy
-37.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_246_spg43

Decomposition

RbPt2 Rb

Computed at

2023-03-20 13:42:35.803055

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: agm005506167).

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 agm005506167
data_agm005506167
_cell_length_a     15.48212
_cell_length_b     14.01243
_cell_length_c     6.90737
_cell_angle_alpha  88.70822
_cell_angle_beta   64.80201
_cell_angle_gamma  26.48976
_cell_volume       277.77387
_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 0.57421 0.28595 0.77395 1.00000
  Rb2 Rb 0.36589 0.77395 0.28595 1.00000
  Rb3 Rb 0.96405 0.67579 0.88411 1.00000
  Rb4 Rb 0.47605 0.88411 0.67579 1.00000
  Pt1 Pt 0.36501 0.50871 0.44934 1.00000
  Pt2 Pt 0.67694 0.44934 0.50871 1.00000
  Pt3 Pt 0.74129 0.88499 0.57306 1.00000
  Pt4 Pt 0.80066 0.57306 0.88499 1.00000
  Pt5 Pt 0.01795 0.98205 0.98205 1.00000
  Pt6 Pt 0.26795 0.23205 0.23205 1.00000
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