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SmCdPt

Alexandria ALEX

Alex-ID: agm070444050 · Space group: C2/m (#12)

Basic Information

Formula
SmCdPt
Alex-ID
agm070444050
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.99
ų
Cell a
5.5373
Å
Cell b
5.5373
Å
Cell c
7.6656
Å
α angle
61.67
°
β angle
118.33
°
γ angle
136.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdPt
Sm
2.00 · 33.3%
Cd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.8107
eV/atom
Corrected total energy
-28.3347
eV
Raw total energy
-28.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1025
eV
DOS at Fermi level
3.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

SmCdPt

Computed at

2025-04-13 21:37:07

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: agm070444050).

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 agm070444050
data_agm070444050
_cell_length_a     5.53734
_cell_length_b     5.53734
_cell_length_c     7.66556
_cell_angle_alpha  61.67096
_cell_angle_beta   118.32904
_cell_angle_gamma  136.53708
_cell_volume       138.99432
_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
  Sm1 Sm 0.93273 0.06727 0.67168 1.00000
  Sm2 Sm 0.06727 0.93273 0.32832 1.00000
  Cd1 Cd 0.66749 0.33251 0.06621 1.00000
  Cd2 Cd 0.33251 0.66749 0.93379 1.00000
  Pt1 Pt 0.35433 0.64567 0.33487 1.00000
  Pt2 Pt 0.64567 0.35433 0.66513 1.00000
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