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Ce(Sn3Pd2)2

Alexandria ALEX

Alex-ID: agm002307828 · Space group: Fmm2 (#42)

Basic Information

Formula
Ce(Sn3Pd2)2
Alex-ID
agm002307828
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
254.16
ų
Cell a
7.1506
Å
Cell b
7.1506
Å
Cell c
7.0066
Å
α angle
118.91
°
β angle
118.91
°
γ angle
93.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sn3Pd2)2
Pd
4.00 · 36.4%
Sn
6.00 · 54.5%
Ce
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-55.7808
eV
Raw total energy
-55.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.7466
Total magnetisation
1.1513
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ce2Sn5Pd3 SnPd CeSn3

Computed at

2019-01-11 19:22:11

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: agm002307828).

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 agm002307828
data_agm002307828
_cell_length_a     7.15062
_cell_length_b     7.15061
_cell_length_c     7.00658
_cell_angle_alpha  118.90775
_cell_angle_beta   118.90771
_cell_angle_gamma  93.21226
_cell_volume       254.16437
_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
  Pd1 Pd 0.59946 0.23621 0.83633 1.00000
  Pd2 Pd 0.40608 0.40608 0.15838 1.00000
  Pd3 Pd 0.23621 0.59946 0.83633 1.00000
  Pd4 Pd 0.75080 0.75080 0.15568 1.00000
  Sn1 Sn 0.52422 0.88116 0.40399 1.00000
  Sn2 Sn 0.88116 0.52422 0.40399 1.00000
  Sn3 Sn 0.12464 0.12464 0.59398 1.00000
  Sn4 Sn 0.50631 0.00626 0.01254 1.00000
  Sn5 Sn 0.46873 0.46873 0.59378 1.00000
  Sn6 Sn 0.00626 0.50631 0.01254 1.00000
  Ce1 Ce 0.99619 0.99619 0.99264 1.00000
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