Navigation

HEAS Data Platform · Materials Science Database

Ca(As2Pd3)2

Alexandria ALEX

Alex-ID: agm003662298 · Space group: I-42m (#121)

Basic Information

Formula
Ca(As2Pd3)2
Alex-ID
agm003662298
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
206.84
ų
Cell a
6.5914
Å
Cell b
6.5914
Å
Cell c
6.5914
Å
α angle
92.60
°
β angle
118.51
°
γ angle
118.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(As2Pd3)2
Ca
1.00 · 9.1%
As
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-57.0178
eV
Raw total energy
-57.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ca5As12Pd19 As2Pd AsPd2

Computed at

2022-04-08 10:25:40.626203

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: agm003662298).

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 agm003662298
data_agm003662298
_cell_length_a     6.59144
_cell_length_b     6.59144
_cell_length_c     6.59144
_cell_angle_alpha  92.60400
_cell_angle_beta   118.50814
_cell_angle_gamma  118.50814
_cell_volume       206.83602
_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 0.00000 0.13994 0.57529 1.00000
  As2 As 0.56465 0.42471 0.42471 1.00000
  As3 As 0.00000 0.57529 0.13994 1.00000
  As4 As 0.43535 0.86006 0.86006 1.00000
  Pd1 Pd 0.00000 0.77896 0.47567 1.00000
  Pd2 Pd 0.00000 0.47567 0.77896 1.00000
  Pd3 Pd 0.69672 0.22104 0.22104 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.30328 0.52433 0.52433 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link