Navigation

HEAS Data Platform · Materials Science Database

Rb2In4Pt

Alexandria ALEX

Alex-ID: agm096554337 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Rb2In4Pt
Alex-ID
agm096554337
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
272.45
ų
Cell a
4.9079
Å
Cell b
6.4418
Å
Cell c
8.6176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In4Pt
Rb
2.00 · 28.6%
In
4.00 · 57.1%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-19.7934
eV
Raw total energy
-19.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
3.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

In2Pt Rb8In11 Rb

Computed at

2025-04-11 11:42:49

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: agm096554337).

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 agm096554337
data_agm096554337
_cell_length_a     4.90789
_cell_length_b     6.44180
_cell_length_c     8.61764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.45241
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.16628 1.00000
  In2 In 0.50000 0.00000 0.66554 1.00000
  In3 In 0.50000 0.00000 0.33446 1.00000
  In4 In 0.00000 0.00000 0.83372 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Get direct link