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Ce(SnPt)2

Alexandria ALEX

Alex-ID: agm002243200 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce(SnPt)2
Alex-ID
agm002243200
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.28
ų
Cell a
4.6352
Å
Cell b
4.7563
Å
Cell c
10.3606
Å
α angle
91.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SnPt)2
Ce
2.00 · 20.0%
Pt
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.7942
eV/atom
Corrected total energy
-60.1730
eV
Raw total energy
-60.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.3437
Total magnetisation
1.8740
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

CeSnPt SnPt

Computed at

2018-07-14 09:02:40

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: agm002243200).

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 agm002243200
data_agm002243200
_cell_length_a     4.63524
_cell_length_b     4.75632
_cell_length_c     10.36058
_cell_angle_alpha  91.94392
_cell_angle_beta   90.00032
_cell_angle_gamma  89.99973
_cell_volume       228.28496
_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 0.25436 0.27353 0.76005 1.00000
  Ce2 Ce 0.75435 0.72646 0.23995 1.00000
  Pt1 Pt 0.75430 0.31712 0.00230 1.00000
  Pt2 Pt 0.25432 0.24366 0.37281 1.00000
  Pt3 Pt 0.75431 0.75634 0.62719 1.00000
  Pt4 Pt 0.25432 0.68288 0.99770 1.00000
  Sn1 Sn 0.25431 0.75161 0.49664 1.00000
  Sn2 Sn 0.75431 0.81051 0.87851 1.00000
  Sn3 Sn 0.75432 0.24839 0.50336 1.00000
  Sn4 Sn 0.25430 0.18948 0.12149 1.00000
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