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Rb3(AsPt2)2

Alexandria ALEX

Alex-ID: agm005646793 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(AsPt2)2
Alex-ID
agm005646793
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.43
ų
Cell a
4.0468
Å
Cell b
7.1030
Å
Cell c
9.4540
Å
α angle
88.79
°
β angle
90.00
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(AsPt2)2
Rb
3.00 · 33.3%
As
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-38.7462
eV
Raw total energy
-38.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_450_spg12

Decomposition

RbAsPt RbPt2

Computed at

2023-06-26 17:31:58.330693

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: agm005646793).

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 agm005646793
data_agm005646793
_cell_length_a     4.04681
_cell_length_b     7.10303
_cell_length_c     9.45396
_cell_angle_alpha  88.78952
_cell_angle_beta   90.00000
_cell_angle_gamma  106.55079
_cell_volume       260.42809
_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 0.66240 0.32479 0.67359 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.33760 0.67521 0.32641 1.00000
  As1 As 0.61627 0.23255 0.27918 1.00000
  As2 As 0.38373 0.76745 0.72082 1.00000
  Pt1 Pt 0.71357 0.42714 0.07187 1.00000
  Pt2 Pt 0.28643 0.57286 0.92813 1.00000
  Pt3 Pt 0.94073 0.88147 0.61574 1.00000
  Pt4 Pt 0.05927 0.11853 0.38426 1.00000
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