Navigation

HEAS Data Platform · Materials Science Database

CsSbPdAu2

Alexandria ALEX

Alex-ID: agm001568614 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsSbPdAu2
Alex-ID
agm001568614
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.97
ų
Cell a
5.7319
Å
Cell b
6.4822
Å
Cell c
5.7319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbPdAu2
Cs
1.00 · 20.0%
Sb
1.00 · 20.0%
Au
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
2.0582
eV/atom
Formation energy
1.6696
eV/atom
Corrected total energy
-8.3784
eV
Raw total energy
-8.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3132
Total magnetisation
0.5504
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Sb3Pd8 CsAu3 Cs3Sb2Au3 Cs2Sb2Au3

Computed at

2016-11-18 21:52:29

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: agm001568614).

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 agm001568614
data_agm001568614
_cell_length_a     5.73187
_cell_length_b     6.48224
_cell_length_c     5.73187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.96956
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link