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Sm(AsPt3)2

Alexandria ALEX

Alex-ID: agm005657121 · Space group: C2/m (#12)

Basic Information

Formula
Sm(AsPt3)2
Alex-ID
agm005657121
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.02
ų
Cell a
5.3602
Å
Cell b
6.1158
Å
Cell c
6.1158
Å
α angle
55.40
°
β angle
84.37
°
γ angle
84.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(AsPt3)2
Sm
1.00 · 11.1%
As
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-0.4265
eV/atom
Corrected total energy
-54.3896
eV
Raw total energy
-54.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

SmPt5 As2Pt

Computed at

2023-07-06 11:04:40.870298

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: agm005657121).

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 agm005657121
data_agm005657121
_cell_length_a     5.36022
_cell_length_b     6.11582
_cell_length_c     6.11582
_cell_angle_alpha  55.39984
_cell_angle_beta   84.37492
_cell_angle_gamma  84.37492
_cell_volume       164.01551
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.14352 0.61681 0.61681 1.00000
  As2 As 0.85648 0.38319 0.38319 1.00000
  Pt1 Pt 0.25192 0.04358 0.52241 1.00000
  Pt2 Pt 0.74808 0.95642 0.47759 1.00000
  Pt3 Pt 0.74808 0.47759 0.95642 1.00000
  Pt4 Pt 0.50000 0.75445 0.24555 1.00000
  Pt5 Pt 0.50000 0.24555 0.75445 1.00000
  Pt6 Pt 0.25192 0.52241 0.04358 1.00000
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