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Ca3(AsPd)4

Alexandria ALEX

Alex-ID: agm009063496 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3(AsPd)4
Alex-ID
agm009063496
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.44
ų
Cell a
12.7011
Å
Cell b
12.7011
Å
Cell c
12.7011
Å
α angle
160.59
°
β angle
159.85
°
γ angle
28.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AsPd)4
Ca
3.00 · 27.3%
As
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.7746
eV/atom
Corrected total energy
-53.8963
eV
Raw total energy
-53.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
4.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ca7As12Pd17 Ca5(AsPd)6 As2Pd

Computed at

2024-05-03 15:03:56.971671

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: agm009063496).

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 agm009063496
data_agm009063496
_cell_length_a     12.70106
_cell_length_b     12.70106
_cell_length_c     12.70106
_cell_angle_alpha  160.59332
_cell_angle_beta   159.84710
_cell_angle_gamma  28.12023
_cell_volume       234.44179
_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 0.64603 0.64603 0.00000 1.00000
  Ca2 Ca 0.35397 0.35397 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  As1 As 0.74807 0.24807 0.50000 1.00000
  As2 As 0.90555 0.90555 0.00000 1.00000
  As3 As 0.09445 0.09445 0.00000 1.00000
  As4 As 0.25193 0.75193 0.50000 1.00000
  Pd1 Pd 0.19525 0.19525 0.00000 1.00000
  Pd2 Pd 0.55428 0.05428 0.50000 1.00000
  Pd3 Pd 0.44572 0.94572 0.50000 1.00000
  Pd4 Pd 0.80475 0.80475 0.00000 1.00000
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