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Ca3Sn4Pd

Alexandria ALEX

Alex-ID: agm003561998 · Space group: Immm (#71)

Basic Information

Formula
Ca3Sn4Pd
Alex-ID
agm003561998
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
224.11
ų
Cell a
3.6912
Å
Cell b
9.4055
Å
Cell c
8.1970
Å
α angle
125.01
°
β angle
103.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sn4Pd
Ca
3.00 · 37.5%
Sn
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.4853
eV/atom
Corrected total energy
-31.0929
eV
Raw total energy
-31.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
4.2987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_352_spg71

Decomposition

CaSn2Pd CaSn

Computed at

2022-03-22 08:40:12.741905

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: agm003561998).

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 agm003561998
data_agm003561998
_cell_length_a     3.69123
_cell_length_b     9.40552
_cell_length_c     8.19696
_cell_angle_alpha  125.01003
_cell_angle_beta   103.01218
_cell_angle_gamma  90.00000
_cell_volume       224.10642
_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 0.20467 0.20467 0.40935 1.00000
  Ca2 Ca 0.79533 0.79533 0.59065 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.38641 0.14019 0.77283 1.00000
  Sn2 Sn 0.61359 0.85981 0.22717 1.00000
  Sn3 Sn 0.61359 0.36736 0.22717 1.00000
  Sn4 Sn 0.38641 0.63264 0.77283 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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