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Sm4Pt

Alexandria ALEX

Alex-ID: agm003297828 · Space group: I-42d (#122)

Basic Information

Formula
Sm4Pt
Alex-ID
agm003297828
Elements
2
Sites
10
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
317.11
ų
Cell a
7.4671
Å
Cell b
7.4671
Å
Cell c
7.4689
Å
α angle
106.16
°
β angle
106.16
°
γ angle
116.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Pt
Sm
8.00 · 80.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.4148
eV/atom
Corrected total energy
-54.1127
eV
Raw total energy
-54.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.2206
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4_9_spg141

Decomposition

Sm3Pt Sm

Computed at

2022-01-17 21:33:23.409434

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: agm003297828).

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 agm003297828
data_agm003297828
_cell_length_a     7.46709
_cell_length_b     7.46710
_cell_length_c     7.46892
_cell_angle_alpha  106.15743
_cell_angle_beta   106.15736
_cell_angle_gamma  116.32314
_cell_volume       317.10697
_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 0.63146 0.47267 0.75817 1.00000
  Sm2 Sm 0.71453 0.87326 0.24185 1.00000
  Sm3 Sm 0.78741 0.02920 0.84101 1.00000
  Sm4 Sm 0.18812 0.94640 0.15896 1.00000
  Sm5 Sm 0.27920 0.53740 0.34100 1.00000
  Sm6 Sm 0.19640 0.93814 0.65897 1.00000
  Sm7 Sm 0.12327 0.46453 0.74186 1.00000
  Sm8 Sm 0.72266 0.38145 0.25816 1.00000
  Pt1 Pt 0.33052 0.33044 0.00001 1.00000
  Pt2 Pt 0.58044 0.08052 0.50001 1.00000
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