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Cs2P2Pd2Au

Alexandria ALEX

Alex-ID: agm017706487 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2P2Pd2Au
Alex-ID
agm017706487
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.69
ų
Cell a
6.8571
Å
Cell b
6.8571
Å
Cell c
9.0218
Å
α angle
56.27
°
β angle
123.73
°
γ angle
141.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2P2Pd2Au
Cs
2.00 · 28.6%
P
2.00 · 28.6%
Pd
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4991
eV/atom
Corrected total energy
-29.6896
eV
Raw total energy
-29.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Cs2P2Pd2Au

Computed at

2024-12-23 08:34:50

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: agm017706487).

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 agm017706487
data_agm017706487
_cell_length_a     6.85708
_cell_length_b     6.85708
_cell_length_c     9.02177
_cell_angle_alpha  56.26651
_cell_angle_beta   123.73349
_cell_angle_gamma  141.92818
_cell_volume       211.68712
_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 0.56350 0.43650 0.34145 1.00000
  Cs2 Cs 0.43650 0.56350 0.65855 1.00000
  P1 P 0.22507 0.77493 0.15014 1.00000
  P2 P 0.77493 0.22507 0.84986 1.00000
  Pd1 Pd 0.24404 0.75596 0.90171 1.00000
  Pd2 Pd 0.75596 0.24404 0.09829 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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