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Sm2AlCu2Pt5

Alexandria ALEX

Alex-ID: agm005131889 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm2AlCu2Pt5
Alex-ID
agm005131889
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
347.05
ų
Cell a
3.8261
Å
Cell b
9.5239
Å
Cell c
9.5239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AlCu2Pt5
Sm
4.00 · 20.0%
Al
2.00 · 10.0%
Cu
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.8013
eV/atom
Corrected total energy
-119.9317
eV
Raw total energy
-119.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

SmAl2Pt3 Sm2AlPt6 Sm15Pt32 Cu

Computed at

2022-07-14 11:50:44.726607

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: agm005131889).

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 agm005131889
data_agm005131889
_cell_length_a     3.82613
_cell_length_b     9.52391
_cell_length_c     9.52391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.04895
_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 0.67499 0.17499 1.00000
  Sm2 Sm 0.00000 0.32501 0.82501 1.00000
  Sm3 Sm 0.00000 0.17499 0.32501 1.00000
  Sm4 Sm 0.00000 0.82501 0.67499 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.12367 0.62367 1.00000
  Cu2 Cu 0.00000 0.87633 0.37633 1.00000
  Cu3 Cu 0.00000 0.62367 0.87633 1.00000
  Cu4 Cu 0.00000 0.37633 0.12367 1.00000
  Pt1 Pt 0.50000 0.20248 0.06437 1.00000
  Pt2 Pt 0.50000 0.79752 0.93563 1.00000
  Pt3 Pt 0.50000 0.06437 0.79752 1.00000
  Pt4 Pt 0.50000 0.70248 0.43563 1.00000
  Pt5 Pt 0.50000 0.93563 0.20248 1.00000
  Pt6 Pt 0.50000 0.29752 0.56437 1.00000
  Pt7 Pt 0.50000 0.56437 0.70248 1.00000
  Pt8 Pt 0.50000 0.43563 0.29752 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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