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Ca(SnPd)4

Alexandria ALEX

Alex-ID: agm006041111 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ca(SnPd)4
Alex-ID
agm006041111
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
391.10
ų
Cell a
6.5137
Å
Cell b
6.5137
Å
Cell c
9.2181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SnPd)4
Ca
2.00 · 11.1%
Sn
8.00 · 44.4%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.4911
eV/atom
Corrected total energy
-86.4101
eV
Raw total energy
-86.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_61_spg137

Decomposition

CaSnPd SnPd

Computed at

2023-08-10 21:06:17.216671

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: agm006041111).

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 agm006041111
data_agm006041111
_cell_length_a     6.51366
_cell_length_b     6.51366
_cell_length_c     9.21808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.10297
_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
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.77196 0.80407 1.00000
  Sn2 Sn 0.50000 0.22804 0.80407 1.00000
  Sn3 Sn 0.77196 0.50000 0.19593 1.00000
  Sn4 Sn 0.22804 0.50000 0.19593 1.00000
  Sn5 Sn 0.27196 0.00000 0.30407 1.00000
  Sn6 Sn 0.72804 0.00000 0.30407 1.00000
  Sn7 Sn 0.00000 0.27196 0.69593 1.00000
  Sn8 Sn 0.00000 0.72804 0.69593 1.00000
  Pd1 Pd 0.21525 0.50000 0.90663 1.00000
  Pd2 Pd 0.78475 0.50000 0.90663 1.00000
  Pd3 Pd 0.50000 0.78475 0.09337 1.00000
  Pd4 Pd 0.50000 0.21525 0.09337 1.00000
  Pd5 Pd 0.00000 0.71525 0.40663 1.00000
  Pd6 Pd 0.00000 0.28475 0.40663 1.00000
  Pd7 Pd 0.28475 0.00000 0.59337 1.00000
  Pd8 Pd 0.71525 0.00000 0.59337 1.00000
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