Navigation

HEAS Data Platform · Materials Science Database

CaYAs2Pd5

Alexandria ALEX

Alex-ID: agm005170293 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaYAs2Pd5
Alex-ID
agm005170293
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.80
ų
Cell a
4.2847
Å
Cell b
4.2847
Å
Cell c
8.9771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYAs2Pd5
Ca
1.00 · 11.1%
Y
1.00 · 11.1%
As
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.7362
eV/atom
Corrected total energy
-50.3538
eV
Raw total energy
-50.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Ca2YAs3Pd7 Y3As4Pd7 CaAs2Pd3 Y8AsPd24

Computed at

2023-01-21 05:42:52.542474

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: agm005170293).

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 agm005170293
data_agm005170293
_cell_length_a     4.28466
_cell_length_b     4.28466
_cell_length_c     8.97709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.80458
_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 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.13744 1.00000
  As2 As 0.50000 0.50000 0.86256 1.00000
  Pd1 Pd 0.00000 0.50000 0.27149 1.00000
  Pd2 Pd 0.50000 0.00000 0.27149 1.00000
  Pd3 Pd 0.00000 0.50000 0.72851 1.00000
  Pd4 Pd 0.50000 0.00000 0.72851 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link