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RbSbPt2

Alexandria ALEX

Alex-ID: agm005682256 · Space group: P2_1/c (#14)

Basic Information

Formula
RbSbPt2
Alex-ID
agm005682256
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
429.37
ų
Cell a
6.7027
Å
Cell b
7.0548
Å
Cell c
9.5715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSbPt2
Rb
4.00 · 25.0%
Sb
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-73.0384
eV
Raw total energy
-73.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
7.8830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9016_spg14

Decomposition

RbSb2Pt3 RbSbPt RbPt2

Computed at

2023-07-13 09:12:06.574321

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: agm005682256).

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 agm005682256
data_agm005682256
_cell_length_a     6.70269
_cell_length_b     7.05478
_cell_length_c     9.57152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43651
_cell_volume       429.36901
_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 0.97960 0.22907 0.56728 1.00000
  Rb2 Rb 0.52040 0.27093 0.06728 1.00000
  Rb3 Rb 0.02040 0.77093 0.43272 1.00000
  Rb4 Rb 0.47960 0.72907 0.93272 1.00000
  Sb1 Sb 0.57587 0.90075 0.29323 1.00000
  Sb2 Sb 0.92413 0.59925 0.79323 1.00000
  Sb3 Sb 0.42413 0.09925 0.70677 1.00000
  Sb4 Sb 0.07587 0.40075 0.20677 1.00000
  Pt1 Pt 0.91269 0.02043 0.13039 1.00000
  Pt2 Pt 0.58731 0.47957 0.63039 1.00000
  Pt3 Pt 0.08731 0.97957 0.86961 1.00000
  Pt4 Pt 0.41269 0.52043 0.36961 1.00000
  Pt5 Pt 0.46837 0.17481 0.43672 1.00000
  Pt6 Pt 0.03163 0.32519 0.93672 1.00000
  Pt7 Pt 0.53163 0.82519 0.56328 1.00000
  Pt8 Pt 0.96837 0.67481 0.06328 1.00000
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