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Ca2Sn3PdPt4

Alexandria ALEX

Alex-ID: agm004516356 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Sn3PdPt4
Alex-ID
agm004516356
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
212.85
ų
Cell a
4.1103
Å
Cell b
4.1103
Å
Cell c
12.5991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sn3PdPt4
Ca
2.00 · 20.0%
Sn
3.00 · 30.0%
Pd
1.00 · 10.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.7075
eV/atom
Corrected total energy
-52.6329
eV
Raw total energy
-52.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1066
eV
DOS at Fermi level
2.4628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

SnPd2 CaSnPt CaPt2 SnPt

Computed at

2022-06-21 03:29:28.310239

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: agm004516356).

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 agm004516356
data_agm004516356
_cell_length_a     4.11028
_cell_length_b     4.11028
_cell_length_c     12.59908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.85404
_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 0.50000 0.00000 0.27871 1.00000
  Ca2 Ca 0.00000 0.50000 0.72129 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.86225 1.00000
  Sn3 Sn 0.00000 0.50000 0.13775 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.65501 1.00000
  Pt4 Pt 0.00000 0.50000 0.34499 1.00000
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