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Sm4Cu3Pt

Alexandria ALEX

Alex-ID: agm003553095 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Sm4Cu3Pt
Alex-ID
agm003553095
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
185.95
ų
Cell a
3.9038
Å
Cell b
4.4979
Å
Cell c
10.5904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Cu3Pt
Sm
4.00 · 50.0%
Cu
3.00 · 37.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4355
eV/atom
Corrected total energy
-40.9462
eV
Raw total energy
-40.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

SmCu Sm2CuPt

Computed at

2022-03-22 10:16:27.359214

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: agm003553095).

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 agm003553095
data_agm003553095
_cell_length_a     3.90375
_cell_length_b     4.49789
_cell_length_c     10.59044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.95377
_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 0.50000 0.50000 0.35913 1.00000
  Sm2 Sm 0.00000 0.50000 0.86226 1.00000
  Sm3 Sm 0.00000 0.00000 0.13888 1.00000
  Sm4 Sm 0.50000 0.00000 0.63957 1.00000
  Cu1 Cu 0.00000 0.50000 0.56761 1.00000
  Cu2 Cu 0.00000 0.00000 0.43120 1.00000
  Cu3 Cu 0.50000 0.00000 0.92423 1.00000
  Pt1 Pt 0.50000 0.50000 0.07712 1.00000
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