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Cd3Sn8Pt3

Alexandria ALEX

Alex-ID: agm008378441 · Space group: Immm (#71)

Basic Information

Formula
Cd3Sn8Pt3
Alex-ID
agm008378441
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.67
ų
Cell a
9.1899
Å
Cell b
9.1899
Å
Cell c
9.1899
Å
α angle
152.35
°
β angle
94.62
°
γ angle
91.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Sn8Pt3
Cd
3.00 · 21.4%
Sn
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.1258
eV/atom
Corrected total energy
-54.8180
eV
Raw total energy
-54.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.1493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_182_spg12

Decomposition

Sn4Pt CdSn5Pt3 Cd

Computed at

2024-06-24 11:44:44.899095

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: agm008378441).

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 agm008378441
data_agm008378441
_cell_length_a     9.18993
_cell_length_b     9.18993
_cell_length_c     9.18993
_cell_angle_alpha  152.34742
_cell_angle_beta   94.61726
_cell_angle_gamma  91.93254
_cell_volume       349.66598
_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
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.85492 0.00000 0.85492 1.00000
  Cd3 Cd 0.14508 0.00000 0.14508 1.00000
  Sn1 Sn 0.31978 0.68348 0.63630 1.00000
  Sn2 Sn 0.68022 0.31652 0.36370 1.00000
  Sn3 Sn 0.95282 0.31652 0.63630 1.00000
  Sn4 Sn 0.04718 0.68348 0.36370 1.00000
  Sn5 Sn 0.50357 0.63099 0.87258 1.00000
  Sn6 Sn 0.49643 0.36901 0.12742 1.00000
  Sn7 Sn 0.24160 0.36901 0.87258 1.00000
  Sn8 Sn 0.75840 0.63099 0.12742 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.81535 0.81535 0.00000 1.00000
  Pt3 Pt 0.18465 0.18465 0.00000 1.00000
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