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Co2Sn4Pd

Alexandria ALEX

Alex-ID: agm096554464 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Co2Sn4Pd
Alex-ID
agm096554464
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
142.41
ų
Cell a
5.5623
Å
Cell b
3.8196
Å
Cell c
6.7029
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Sn4Pd
Co
2.00 · 28.6%
Sn
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-35.8794
eV
Raw total energy
-35.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
5.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sn2Pd CoSn

Computed at

2025-04-10 16:27:25

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: agm096554464).

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 agm096554464
data_agm096554464
_cell_length_a     5.56227
_cell_length_b     3.81959
_cell_length_c     6.70295
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97649
_cell_angle_gamma  90.00000
_cell_volume       142.40835
_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
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.27013 0.50000 0.68105 1.00000
  Sn2 Sn 0.25135 0.00000 0.15285 1.00000
  Sn3 Sn 0.74865 0.00000 0.84715 1.00000
  Sn4 Sn 0.72987 0.50000 0.31895 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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