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Sm2Ga4Pt5

Alexandria ALEX

Alex-ID: agm003365327 · Space group: Fmmm (#69)

Basic Information

Formula
Sm2Ga4Pt5
Alex-ID
agm003365327
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
211.00
ų
Cell a
5.6262
Å
Cell b
5.5462
Å
Cell c
8.3351
Å
α angle
80.14
°
β angle
70.28
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga4Pt5
Sm
2.00 · 18.2%
Ga
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.8503
eV/atom
Corrected total energy
-61.3574
eV
Raw total energy
-61.3573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
4.2509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

SmGa2Pt3 Sm(GaPt)2

Computed at

2022-02-05 03:29:58.183045

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: agm003365327).

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 agm003365327
data_agm003365327
_cell_length_a     5.62624
_cell_length_b     5.54621
_cell_length_c     8.33515
_cell_angle_alpha  80.14325
_cell_angle_beta   70.27532
_cell_angle_gamma  59.52151
_cell_volume       211.00039
_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 0.87376 1.00000 0.25248 1.00000
  Sm2 Sm 0.12624 0.00000 0.74752 1.00000
  Ga1 Ga 0.47365 0.31311 0.73958 1.00000
  Ga2 Ga 0.52635 0.68689 0.26042 1.00000
  Ga3 Ga 0.21324 0.31311 0.26042 1.00000
  Ga4 Ga 0.78676 0.68689 0.73958 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
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