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SmPt2

Alexandria ALEX

Alex-ID: agm002243170 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SmPt2
Alex-ID
agm002243170
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
235.25
ų
Cell a
5.4986
Å
Cell b
5.4984
Å
Cell c
8.9851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPt2
Sm
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.9954
eV/atom
Corrected total energy
-79.5433
eV
Raw total energy
-79.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Sm3Pt5 Sm15Pt32

Computed at

2018-07-23 17:25:00

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: agm002243170).

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 agm002243170
data_agm002243170
_cell_length_a     5.49860
_cell_length_b     5.49842
_cell_length_c     8.98508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00105
_cell_volume       235.25454
_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 0.66667 0.33334 0.56503 1.00000
  Sm2 Sm 0.33333 0.66666 0.43497 1.00000
  Sm3 Sm 0.33333 0.66666 0.06503 1.00000
  Sm4 Sm 0.66667 0.33334 0.93497 1.00000
  Pt1 Pt 0.83135 0.16865 0.25000 1.00000
  Pt2 Pt 0.83134 0.66268 0.25000 1.00000
  Pt3 Pt 0.66270 0.83135 0.75000 1.00000
  Pt4 Pt 0.16865 0.83135 0.75000 1.00000
  Pt5 Pt 0.33730 0.16865 0.25000 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.16866 0.33732 0.75000 1.00000
  Pt8 Pt 0.00000 0.00000 0.50000 1.00000
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