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SmGaPt3

Alexandria ALEX

Alex-ID: agm005772393 · Space group: I4mm (#107)

Basic Information

Formula
SmGaPt3
Alex-ID
agm005772393
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
95.37
ų
Cell a
4.0925
Å
Cell b
4.0930
Å
Cell c
6.3866
Å
α angle
71.32
°
β angle
71.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGaPt3
Sm
1.00 · 20.0%
Ga
1.00 · 20.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.8867
eV/atom
Corrected total energy
-30.4504
eV
Raw total energy
-30.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2675
eV
DOS at Fermi level
2.2570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Sm2GaPt6 SmGa2Pt3

Computed at

2023-07-07 15:57:29.509310

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: agm005772393).

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 agm005772393
data_agm005772393
_cell_length_a     4.09252
_cell_length_b     4.09297
_cell_length_c     6.38660
_cell_angle_alpha  71.31690
_cell_angle_beta   71.31835
_cell_angle_gamma  90.00336
_cell_volume       95.37213
_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 0.38593 0.18940 0.93352 1.00000
  Ga1 Ga 0.01981 0.82331 0.66575 1.00000
  Pt1 Pt 0.64670 0.95022 0.41183 1.00000
  Pt2 Pt 0.14672 0.45017 0.41186 1.00000
  Pt3 Pt 0.80861 0.61208 0.08817 1.00000
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