Navigation

HEAS Data Platform · Materials Science Database

Ca2Cu4As3Pd

Alexandria ALEX

Alex-ID: agm004529366 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Cu4As3Pd
Alex-ID
agm004529366
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
177.62
ų
Cell a
4.1513
Å
Cell b
4.1513
Å
Cell c
10.3064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu4As3Pd
Ca
2.00 · 20.0%
Cu
4.00 · 40.0%
As
3.00 · 30.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-44.6193
eV
Raw total energy
-44.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CaAs2Pd3 CaCuAs As2Pd Cu

Computed at

2022-06-21 03:20:26.619069

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: agm004529366).

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 agm004529366
data_agm004529366
_cell_length_a     4.15135
_cell_length_b     4.15135
_cell_length_c     10.30636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.61658
_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 0.50000 0.00000 0.24939 1.00000
  Ca2 Ca 0.00000 0.50000 0.75061 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.63736 1.00000
  Cu4 Cu 0.00000 0.50000 0.36264 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.86534 1.00000
  As3 As 0.00000 0.50000 0.13466 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link