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Sm5(CuPt6)2

Alexandria ALEX

Alex-ID: agm005683848 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(CuPt6)2
Alex-ID
agm005683848
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.70
ų
Cell a
6.7537
Å
Cell b
7.2027
Å
Cell c
8.4032
Å
α angle
64.62
°
β angle
86.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(CuPt6)2
Sm
5.00 · 26.3%
Cu
2.00 · 10.5%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.7814
eV/atom
Corrected total energy
-119.8399
eV
Raw total energy
-119.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

Sm3Cu2Pt7 Sm15Pt32 SmPt3

Computed at

2023-06-23 05:31:02.348417

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: agm005683848).

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 agm005683848
data_agm005683848
_cell_length_a     6.75368
_cell_length_b     7.20266
_cell_length_c     8.40317
_cell_angle_alpha  64.62329
_cell_angle_beta   86.99251
_cell_angle_gamma  90.00000
_cell_volume       368.70193
_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 0.56875 0.75646 0.48708 1.00000
  Sm2 Sm 0.04903 0.68524 0.62953 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.95097 0.31476 0.37047 1.00000
  Sm5 Sm 0.43125 0.24354 0.51292 1.00000
  Cu1 Cu 0.00000 0.71608 1.00000 1.00000
  Cu2 Cu 1.00000 0.28392 0.00000 1.00000
  Pt1 Pt 0.09423 0.12061 0.75878 1.00000
  Pt2 Pt 0.75335 0.33189 0.71005 1.00000
  Pt3 Pt 0.75335 0.95807 0.71005 1.00000
  Pt4 Pt 0.35355 0.39953 0.79805 1.00000
  Pt5 Pt 0.35355 0.80242 0.79805 1.00000
  Pt6 Pt 0.69519 0.55361 0.89278 1.00000
  Pt7 Pt 0.30481 0.44639 0.10722 1.00000
  Pt8 Pt 0.64645 0.60047 0.20195 1.00000
  Pt9 Pt 0.64645 0.19758 0.20195 1.00000
  Pt10 Pt 0.24665 0.66811 0.28995 1.00000
  Pt11 Pt 0.24665 0.04193 0.28995 1.00000
  Pt12 Pt 0.90577 0.87939 0.24122 1.00000
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