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RbAsPt

Alexandria ALEX

Alex-ID: agm017136470 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbAsPt
Alex-ID
agm017136470
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.15
ų
Cell a
6.9407
Å
Cell b
6.9407
Å
Cell c
6.8098
Å
α angle
72.58
°
β angle
107.42
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAsPt
Rb
2.00 · 33.3%
As
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-26.3862
eV
Raw total energy
-26.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5102
eV
DOS at Fermi level
1.0971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_595_spg2

Decomposition

RbAsPt

Computed at

2025-04-13 21:10:52

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: agm017136470).

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 agm017136470
data_agm017136470
_cell_length_a     6.94070
_cell_length_b     6.94070
_cell_length_c     6.80983
_cell_angle_alpha  72.57915
_cell_angle_beta   107.42085
_cell_angle_gamma  143.04236
_cell_volume       187.14852
_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 0.89331 0.10669 0.69899 1.00000
  Rb2 Rb 0.10669 0.89331 0.30101 1.00000
  As1 As 0.62845 0.37155 0.81207 1.00000
  As2 As 0.37155 0.62845 0.18793 1.00000
  Pt1 Pt 0.20864 0.79136 0.86974 1.00000
  Pt2 Pt 0.79136 0.20864 0.13026 1.00000
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