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Ca2Sn3Pd

Alexandria ALEX

Alex-ID: agm005809854 · Space group: Cm (#8)

Basic Information

Formula
Ca2Sn3Pd
Alex-ID
agm005809854
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
154.97
ų
Cell a
4.9078
Å
Cell b
6.0538
Å
Cell c
6.2239
Å
α angle
77.39
°
β angle
66.78
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sn3Pd
Ca
2.00 · 33.3%
Sn
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6169
eV/atom
Corrected total energy
-24.9069
eV
Raw total energy
-24.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
2.6738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

CaSn2Pd CaSn

Computed at

2023-08-07 06:36:46.261781

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: agm005809854).

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 agm005809854
data_agm005809854
_cell_length_a     4.90783
_cell_length_b     6.05381
_cell_length_c     6.22389
_cell_angle_alpha  77.38515
_cell_angle_beta   66.77930
_cell_angle_gamma  66.08688
_cell_volume       154.97341
_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 0.54082 0.20556 0.71280 1.00000
  Ca2 Ca 0.43911 0.81126 0.31051 1.00000
  Sn1 Sn 0.86244 0.61182 0.66330 1.00000
  Sn2 Sn 0.81902 0.24175 0.12020 1.00000
  Sn3 Sn 0.16118 0.75408 0.92355 1.00000
  Pd1 Pd 0.17743 0.37551 0.26963 1.00000
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