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RbInPt

Alexandria ALEX

Alex-ID: agm003604281 · Space group: Immm (#71)

Basic Information

Formula
RbInPt
Alex-ID
agm003604281
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.82
ų
Cell a
3.7514
Å
Cell b
8.2360
Å
Cell c
7.3898
Å
α angle
116.64
°
β angle
120.52
°
γ angle
76.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInPt
Rb
2.00 · 33.3%
In
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
-0.1081
eV/atom
Corrected total energy
-20.2991
eV
Raw total energy
-20.2991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
1.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7802_spg2

Decomposition

InPt Rb

Computed at

2022-03-09 17:27:28.980884

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: agm003604281).

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 agm003604281
data_agm003604281
_cell_length_a     3.75145
_cell_length_b     8.23605
_cell_length_c     7.38976
_cell_angle_alpha  116.63630
_cell_angle_beta   120.51907
_cell_angle_gamma  76.83537
_cell_volume       175.81568
_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 0.43853 0.45097 0.34388 1.00000
  Rb2 Rb 0.43929 0.65290 0.94498 1.00000
  In1 In 0.68521 0.05197 0.89058 1.00000
  In2 In 0.19262 0.05204 0.39825 1.00000
  Pt1 Pt 0.93889 0.24418 0.74036 1.00000
  Pt2 Pt 0.93894 0.85974 0.54847 1.00000
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