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Rb2Sb3Pd2

Alexandria ALEX

Alex-ID: agm009608673 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Sb3Pd2
Alex-ID
agm009608673
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.78
ų
Cell a
6.9410
Å
Cell b
6.9410
Å
Cell c
8.6986
Å
α angle
58.50
°
β angle
58.50
°
γ angle
37.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sb3Pd2
Rb
2.00 · 28.6%
Sb
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.3760
eV/atom
Corrected total energy
-27.3203
eV
Raw total energy
-27.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

RbSb Rb(SbPd)2

Computed at

2024-03-31 17:39:14

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: agm009608673).

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 agm009608673
data_agm009608673
_cell_length_a     6.94101
_cell_length_b     6.94101
_cell_length_c     8.69856
_cell_angle_alpha  58.49857
_cell_angle_beta   58.49857
_cell_angle_gamma  37.94530
_cell_volume       214.78445
_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 0.85695 0.85695 0.77575 1.00000
  Rb2 Rb 0.14305 0.14305 0.22425 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.65113 0.65113 0.56396 1.00000
  Sb3 Sb 0.34887 0.34887 0.43604 1.00000
  Pd1 Pd 0.87510 0.87510 0.23491 1.00000
  Pd2 Pd 0.12490 0.12490 0.76509 1.00000
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