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Cs3Sb3Pd2

Alexandria ALEX

Alex-ID: agm009488317 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3Sb3Pd2
Alex-ID
agm009488317
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
587.52
ų
Cell a
7.5551
Å
Cell b
7.5551
Å
Cell c
17.4856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sb3Pd2
Cs
6.00 · 37.5%
Sb
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.3919
eV/atom
Corrected total energy
-56.9138
eV
Raw total energy
-56.9138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.5849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Cs2Sb2Pd CsSbPd2

Computed at

2024-03-07 13:03:49.223529

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: agm009488317).

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 agm009488317
data_agm009488317
_cell_length_a     7.55510
_cell_length_b     7.55510
_cell_length_c     17.48563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.93864
_cell_volume       587.51646
_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
  Cs1 Cs 0.54334 0.45666 0.89298 1.00000
  Cs2 Cs 0.45666 0.54334 0.39298 1.00000
  Cs3 Cs 0.54334 0.45666 0.60702 1.00000
  Cs4 Cs 0.45666 0.54334 0.10702 1.00000
  Cs5 Cs 0.87206 0.12795 0.75000 1.00000
  Cs6 Cs 0.12795 0.87206 0.25000 1.00000
  Sb1 Sb 0.80359 0.19641 0.95476 1.00000
  Sb2 Sb 0.19641 0.80359 0.45476 1.00000
  Sb3 Sb 0.80359 0.19641 0.54524 1.00000
  Sb4 Sb 0.19641 0.80359 0.04524 1.00000
  Sb5 Sb 0.17598 0.82402 0.75000 1.00000
  Sb6 Sb 0.82402 0.17598 0.25000 1.00000
  Pd1 Pd 0.76008 0.23992 0.39565 1.00000
  Pd2 Pd 0.23992 0.76008 0.89565 1.00000
  Pd3 Pd 0.76008 0.23992 0.10435 1.00000
  Pd4 Pd 0.23992 0.76008 0.60435 1.00000
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