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SmGa3Pt

Alexandria ALEX

Alex-ID: agm013298634 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmGa3Pt
Alex-ID
agm013298634
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.75
ų
Cell a
6.1009
Å
Cell b
6.1009
Å
Cell c
6.0682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa3Pt
Sm
2.00 · 20.0%
Ga
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7794
eV/atom
Corrected total energy
-47.5930
eV
Raw total energy
-47.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.0700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4824_spg63

Decomposition

SmGa3Pt

Computed at

2025-02-27 05:49:11

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: agm013298634).

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 agm013298634
data_agm013298634
_cell_length_a     6.10094
_cell_length_b     6.10094
_cell_length_c     6.06825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.43230
_cell_volume       194.75097
_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 0.74338 0.25662 0.75000 1.00000
  Sm2 Sm 0.25662 0.74338 0.25000 1.00000
  Ga1 Ga 0.15008 0.84992 0.75000 1.00000
  Ga2 Ga 0.84992 0.15008 0.25000 1.00000
  Ga3 Ga 0.23914 0.23914 0.00000 1.00000
  Ga4 Ga 0.23914 0.23914 0.50000 1.00000
  Ga5 Ga 0.76086 0.76086 0.00000 1.00000
  Ga6 Ga 0.76086 0.76086 0.50000 1.00000
  Pt1 Pt 0.38003 0.61997 0.75000 1.00000
  Pt2 Pt 0.61997 0.38003 0.25000 1.00000
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