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Sm(Cu2Pt)2

Alexandria ALEX

Alex-ID: agm003444615 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(Cu2Pt)2
Alex-ID
agm003444615
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.77
ų
Cell a
5.8051
Å
Cell b
5.8051
Å
Cell c
5.8051
Å
α angle
102.56
°
β angle
102.56
°
γ angle
124.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Cu2Pt)2
Sm
1.00 · 14.3%
Cu
4.00 · 57.1%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6742
eV/atom
Formation energy
0.2213
eV/atom
Corrected total energy
-31.9902
eV
Raw total energy
-31.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

Sm3Pt5 Sm15Pt32 Cu

Computed at

2022-02-17 02:46:01.507882

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: agm003444615).

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 agm003444615
data_agm003444615
_cell_length_a     5.80511
_cell_length_b     5.80511
_cell_length_c     5.80511
_cell_angle_alpha  102.55788
_cell_angle_beta   102.55788
_cell_angle_gamma  124.41259
_cell_volume       142.77180
_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
  Cu1 Cu 0.72096 0.50000 0.22096 1.00000
  Cu2 Cu 0.50000 0.72096 0.22096 1.00000
  Cu3 Cu 0.50000 0.27904 0.77904 1.00000
  Cu4 Cu 0.27904 0.50000 0.77904 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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