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Ce3Sn3Pt2

Alexandria ALEX

Alex-ID: agm002243274 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Sn3Pt2
Alex-ID
agm002243274
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.38
ų
Cell a
4.5791
Å
Cell b
5.3189
Å
Cell c
8.8373
Å
α angle
102.78
°
β angle
105.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sn3Pt2
Ce
3.00 · 37.5%
Pt
2.00 · 25.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-48.1085
eV
Raw total energy
-48.1085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.1360
Total magnetisation
2.0233
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ce2SnPt2 CeSn2

Computed at

2018-07-06 00:05:02

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: agm002243274).

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 agm002243274
data_agm002243274
_cell_length_a     4.57912
_cell_length_b     5.31890
_cell_length_c     8.83725
_cell_angle_alpha  102.77874
_cell_angle_beta   104.99939
_cell_angle_gamma  89.98736
_cell_volume       202.38430
_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
  Ce1 Ce 0.83996 0.40218 0.68012 1.00000
  Ce2 Ce 0.16004 0.59782 0.31988 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.77119 0.83213 0.54234 1.00000
  Pt2 Pt 0.22881 0.16787 0.45766 1.00000
  Sn1 Sn 0.36391 0.93332 0.72782 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.63609 0.06668 0.27218 1.00000
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