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Ca5(AsPd)2

Alexandria ALEX

Alex-ID: agm008729751 · Space group: Cmce (#64)

Basic Information

Formula
Ca5(AsPd)2
Alex-ID
agm008729751
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
458.85
ų
Cell a
8.4831
Å
Cell b
8.4831
Å
Cell c
7.8128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(AsPd)2
Ca
10.00 · 55.6%
As
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.9135
eV/atom
Corrected total energy
-75.8321
eV
Raw total energy
-75.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1838
eV
DOS at Fermi level
0.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_516_spg64

Decomposition

Ca3As2 CaPd

Computed at

2024-03-03 05:39:16.828979

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: agm008729751).

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 agm008729751
data_agm008729751
_cell_length_a     8.48306
_cell_length_b     8.48306
_cell_length_c     7.81283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.30188
_cell_volume       458.84525
_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
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.47523 0.19112 0.33709 1.00000
  Ca4 Ca 0.80888 0.52477 0.66291 1.00000
  Ca5 Ca 0.30888 0.02477 0.83709 1.00000
  Ca6 Ca 0.97523 0.69112 0.16291 1.00000
  Ca7 Ca 0.52477 0.80888 0.66291 1.00000
  Ca8 Ca 0.19112 0.47523 0.33709 1.00000
  Ca9 Ca 0.69112 0.97523 0.16291 1.00000
  Ca10 Ca 0.02477 0.30888 0.83709 1.00000
  As1 As 0.19592 0.80408 0.50000 1.00000
  As2 As 0.69592 0.30408 0.00000 1.00000
  As3 As 0.80408 0.19592 0.50000 1.00000
  As4 As 0.30408 0.69592 0.00000 1.00000
  Pd1 Pd 0.12337 0.12337 0.12468 1.00000
  Pd2 Pd 0.87663 0.87663 0.87532 1.00000
  Pd3 Pd 0.37663 0.37663 0.62468 1.00000
  Pd4 Pd 0.62337 0.62337 0.37532 1.00000
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