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Cs2Sb2Pd

Alexandria ALEX

Alex-ID: agm005950893 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs2Sb2Pd
Alex-ID
agm005950893
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
490.64
ų
Cell a
6.8879
Å
Cell b
6.2763
Å
Cell c
12.2685
Å
α angle
104.82
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sb2Pd
Cs
4.00 · 40.0%
Sb
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-33.9538
eV
Raw total energy
-33.9538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
4.3583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2340_spg15

Decomposition

Cs2Sb2Pd

Computed at

2023-08-04 04:36:54.430954

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: agm005950893).

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 agm005950893
data_agm005950893
_cell_length_a     6.88790
_cell_length_b     6.27632
_cell_length_c     12.26848
_cell_angle_alpha  104.82044
_cell_angle_beta   106.30295
_cell_angle_gamma  90.00001
_cell_volume       490.63805
_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 0.13777 0.86499 0.27554 1.00000
  Cs2 Cs 0.86223 0.13501 0.72446 1.00000
  Cs3 Cs 0.36223 0.58945 0.72446 1.00000
  Cs4 Cs 0.63777 0.41055 0.27554 1.00000
  Sb1 Sb 0.46599 0.16649 0.93197 1.00000
  Sb2 Sb 0.53401 0.83351 0.06803 1.00000
  Sb3 Sb 0.03401 0.23452 0.06803 1.00000
  Sb4 Sb 0.96599 0.76548 0.93197 1.00000
  Pd1 Pd 0.75000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.50000 0.00000 1.00000
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