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Ca(AsPd3)2

Alexandria ALEX

Alex-ID: agm005657995 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca(AsPd3)2
Alex-ID
agm005657995
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.16
ų
Cell a
4.3111
Å
Cell b
4.3111
Å
Cell c
8.5102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AsPd3)2
Ca
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-46.5898
eV
Raw total energy
-46.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_698_spg123

Decomposition

Ca(AsPd2)2 Ca3(As3Pd10)2

Computed at

2023-07-06 13:33:00.136911

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: agm005657995).

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 agm005657995
data_agm005657995
_cell_length_a     4.31106
_cell_length_b     4.31106
_cell_length_c     8.51025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.16494
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.15081 1.00000
  As2 As 0.50000 0.50000 0.84919 1.00000
  Pd1 Pd 0.00000 0.50000 0.28789 1.00000
  Pd2 Pd 0.50000 0.00000 0.28789 1.00000
  Pd3 Pd 0.00000 0.50000 0.71211 1.00000
  Pd4 Pd 0.50000 0.00000 0.71211 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
  Pd6 Pd 0.00000 0.00000 0.50000 1.00000
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