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Rb2InPt2

Alexandria ALEX

Alex-ID: agm014399050 · Space group: Immm (#71)

Basic Information

Formula
Rb2InPt2
Alex-ID
agm014399050
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.78
ų
Cell a
6.7917
Å
Cell b
6.7917
Å
Cell c
6.7917
Å
α angle
142.05
°
β angle
129.45
°
γ angle
64.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InPt2
Rb
2.00 · 40.0%
In
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.1954
eV/atom
Corrected total energy
-17.8580
eV
Raw total energy
-17.8580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_193_spg69

Decomposition

In2Pt3 Rb RbPt2

Computed at

2024-08-04 18:14:41.143528

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: agm014399050).

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 agm014399050
data_agm014399050
_cell_length_a     6.79169
_cell_length_b     6.79169
_cell_length_c     6.79169
_cell_angle_alpha  142.05282
_cell_angle_beta   129.45288
_cell_angle_gamma  64.91126
_cell_volume       146.77935
_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 0.70498 0.70498 0.00000 1.00000
  Rb2 Rb 0.29502 0.29502 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.72621 0.00000 0.72621 1.00000
  Pt2 Pt 0.27379 0.00000 0.27379 1.00000
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