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Rb2Cd5Pt4

Alexandria ALEX

Alex-ID: agm003364263 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cd5Pt4
Alex-ID
agm003364263
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.91
ų
Cell a
6.3692
Å
Cell b
7.5825
Å
Cell c
8.2111
Å
α angle
68.00
°
β angle
67.18
°
γ angle
65.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd5Pt4
Rb
2.00 · 18.2%
Cd
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-32.4876
eV
Raw total energy
-32.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
2.6613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_0_spg12

Decomposition

RbCd3Pt2 RbPt2

Computed at

2022-02-05 12:58:22.757309

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: agm003364263).

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 agm003364263
data_agm003364263
_cell_length_a     6.36915
_cell_length_b     7.58251
_cell_length_c     8.21113
_cell_angle_alpha  68.00209
_cell_angle_beta   67.18004
_cell_angle_gamma  65.16606
_cell_volume       320.91465
_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 0.26291 0.84141 0.63278 1.00000
  Rb2 Rb 0.73709 0.15859 0.36722 1.00000
  Cd1 Cd 0.16312 0.29179 0.89060 1.00000
  Cd2 Cd 0.83688 0.70821 0.10940 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.65449 0.29179 0.89060 1.00000
  Cd5 Cd 0.34551 0.70821 0.10940 1.00000
  Pt1 Pt 0.40532 0.02640 0.16296 1.00000
  Pt2 Pt 0.59468 0.97360 0.83704 1.00000
  Pt3 Pt 0.78993 0.61327 0.80686 1.00000
  Pt4 Pt 0.21007 0.38673 0.19314 1.00000
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