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As(PPd2)4

Alexandria ALEX

Alex-ID: agm098062898 · Space group: P1 (#1)

Basic Information

Formula
As(PPd2)4
Alex-ID
agm098062898
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.72
ų
Cell a
5.1300
Å
Cell b
6.8449
Å
Cell c
7.0580
Å
α angle
61.00
°
β angle
102.72
°
γ angle
102.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(PPd2)4
As
1.00 · 7.7%
P
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-72.0255
eV
Raw total energy
-72.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

P3Pd7 As2Pd P2Pd

Computed at

2025-06-18 03:29:08

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: agm098062898).

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 agm098062898
data_agm098062898
_cell_length_a     5.13001
_cell_length_b     6.84495
_cell_length_c     7.05802
_cell_angle_alpha  61.00061
_cell_angle_beta   102.72306
_cell_angle_gamma  102.44263
_cell_volume       209.72165
_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
  As1 As 0.12239 0.92679 0.08960 1.00000
  P1 P 0.68810 0.06822 0.94818 1.00000
  P2 P 0.32054 0.48206 0.99974 1.00000
  P3 P 0.07940 0.54420 0.41586 1.00000
  P4 P 0.90163 0.95038 0.52905 1.00000
  Pd1 Pd 0.69288 0.26176 0.14742 1.00000
  Pd2 Pd 0.64989 0.65447 0.19938 1.00000
  Pd3 Pd 0.93615 0.56065 0.71572 1.00000
  Pd4 Pd 0.75924 0.21543 0.58487 1.00000
  Pd5 Pd 0.44785 0.83215 0.45450 1.00000
  Pd6 Pd 0.22561 0.26673 0.36256 1.00000
  Pd7 Pd 0.37771 0.35528 0.74678 1.00000
  Pd8 Pd 0.29862 0.88190 0.80634 1.00000
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