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Cs2P2Pd3

Alexandria ALEX

Alex-ID: agm005552425 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2P2Pd3
Alex-ID
agm005552425
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
362.95
ų
Cell a
7.0688
Å
Cell b
8.4822
Å
Cell c
7.0190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2P2Pd3
Cs
4.00 · 28.6%
P
4.00 · 28.6%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-61.4350
eV
Raw total energy
-61.4350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
7.1208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_124_spg14

Decomposition

Cs2PPd Cs2P2Pd PPd3

Computed at

2023-06-09 16:16:05.478466

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: agm005552425).

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 agm005552425
data_agm005552425
_cell_length_a     7.06883
_cell_length_b     8.48219
_cell_length_c     7.01897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.41116
_cell_volume       362.94908
_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 0.73513 0.92426 0.61002 1.00000
  Cs2 Cs 0.23513 0.42426 0.88998 1.00000
  Cs3 Cs 0.76487 0.57574 0.11002 1.00000
  Cs4 Cs 0.26487 0.07574 0.38998 1.00000
  P1 P 0.27434 0.60822 0.36680 1.00000
  P2 P 0.22566 0.89178 0.86680 1.00000
  P3 P 0.77434 0.10822 0.13320 1.00000
  P4 P 0.72566 0.39178 0.63320 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.41774 0.84827 0.12492 1.00000
  Pd4 Pd 0.08226 0.65173 0.62492 1.00000
  Pd5 Pd 0.91774 0.34827 0.37508 1.00000
  Pd6 Pd 0.58226 0.15173 0.87508 1.00000
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