Navigation

HEAS Data Platform · Materials Science Database

PaCdPd4

Alexandria ALEX

Alex-ID: agm003734883 · Space group: Cmcm (#63)

Basic Information

Formula
PaCdPd4
Alex-ID
agm003734883
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
223.68
ų
Cell a
7.3640
Å
Cell b
7.3640
Å
Cell c
6.0499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
42.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCdPd4
Pa
2.00 · 16.7%
Cd
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2927
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-66.7661
eV
Raw total energy
-66.7661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1210_spg11

Decomposition

PaCd2Pd5 PaPd3

Computed at

2022-04-18 20:44:01.816454

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: agm003734883).

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 agm003734883
data_agm003734883
_cell_length_a     7.36401
_cell_length_b     7.36401
_cell_length_c     6.04990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  42.98380
_cell_volume       223.68089
_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 0.15753 0.15753 0.75000 1.00000
  Pa2 Pa 0.84247 0.84247 0.25000 1.00000
  Cd1 Cd 0.81733 0.81733 0.75000 1.00000
  Cd2 Cd 0.18267 0.18267 0.25000 1.00000
  Pd1 Pd 0.74887 0.25730 0.25000 1.00000
  Pd2 Pd 0.25113 0.74270 0.75000 1.00000
  Pd3 Pd 0.25730 0.74887 0.25000 1.00000
  Pd4 Pd 0.74270 0.25113 0.75000 1.00000
  Pd5 Pd 0.65362 0.65362 0.49283 1.00000
  Pd6 Pd 0.34638 0.34638 0.99283 1.00000
  Pd7 Pd 0.65362 0.65362 0.00717 1.00000
  Pd8 Pd 0.34638 0.34638 0.50717 1.00000
Get direct link