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CsRbPt

Alexandria ALEX

Alex-ID: agm005641836 · Space group: C2/m (#12)

Basic Information

Formula
CsRbPt
Alex-ID
agm005641836
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.39
ų
Cell a
4.8943
Å
Cell b
6.5124
Å
Cell c
10.5144
Å
α angle
102.01
°
β angle
103.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbPt
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-16.0873
eV
Raw total energy
-16.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8447_spg12

Decomposition

Cs2Pt3 Cs Rb

Computed at

2023-06-19 13:09:21.144615

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: agm005641836).

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 agm005641836
data_agm005641836
_cell_length_a     4.89433
_cell_length_b     6.51238
_cell_length_c     10.51437
_cell_angle_alpha  102.00533
_cell_angle_beta   103.45872
_cell_angle_gamma  90.00000
_cell_volume       318.38727
_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
  Cs1 Cs 0.59837 0.31257 0.19674 1.00000
  Cs2 Cs 0.40163 0.68743 0.80326 1.00000
  Rb1 Rb 0.82152 0.14079 0.64304 1.00000
  Rb2 Rb 0.17848 0.85921 0.35696 1.00000
  Pt1 Pt 0.24336 0.44204 0.48672 1.00000
  Pt2 Pt 0.75664 0.55796 0.51328 1.00000
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