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Pa3As4Pd7

Alexandria ALEX

Alex-ID: agm005703572 · Space group: C2/m (#12)

Basic Information

Formula
Pa3As4Pd7
Alex-ID
agm005703572
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.18
ų
Cell a
4.1748
Å
Cell b
8.0280
Å
Cell c
8.5034
Å
α angle
71.04
°
β angle
75.79
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3As4Pd7
Pa
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.7487
eV/atom
Corrected total energy
-93.9263
eV
Raw total energy
-93.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4880
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PaAs2Pd PaPd5

Computed at

2023-06-29 16:17:52.234728

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: agm005703572).

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 agm005703572
data_agm005703572
_cell_length_a     4.17475
_cell_length_b     8.02803
_cell_length_c     8.50342
_cell_angle_alpha  71.03755
_cell_angle_beta   75.79011
_cell_angle_gamma  74.92928
_cell_volume       256.18047
_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
  Pa1 Pa 0.31729 0.18655 0.17888 1.00000
  Pa2 Pa 0.68271 0.81345 0.82112 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.65241 0.43309 0.26209 1.00000
  As2 As 0.34759 0.56691 0.73791 1.00000
  As3 As 0.89336 0.88804 0.32524 1.00000
  As4 As 0.10664 0.11196 0.67476 1.00000
  Pd1 Pd 0.31298 0.86288 0.51116 1.00000
  Pd2 Pd 0.48365 0.21872 0.81397 1.00000
  Pd3 Pd 0.83146 0.39598 0.94111 1.00000
  Pd4 Pd 0.68702 0.13712 0.48884 1.00000
  Pd5 Pd 0.16854 0.60402 0.05889 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51635 0.78128 0.18603 1.00000
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