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SmMgPt

Alexandria ALEX

Alex-ID: agm070525297 · Space group: I4/mmm (#139)

Basic Information

Formula
SmMgPt
Alex-ID
agm070525297
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.45
ų
Cell a
8.1541
Å
Cell b
8.1541
Å
Cell c
8.1541
Å
α angle
149.97
°
β angle
149.97
°
γ angle
42.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgPt
Sm
2.00 · 33.3%
Mg
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.8558
eV/atom
Corrected total energy
-29.9470
eV
Raw total energy
-29.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

SmMgPt

Computed at

2025-04-16 16:20:44

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: agm070525297).

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 agm070525297
data_agm070525297
_cell_length_a     8.15415
_cell_length_b     8.15415
_cell_length_c     8.15415
_cell_angle_alpha  149.96797
_cell_angle_beta   149.96797
_cell_angle_gamma  42.98842
_cell_volume       135.45301
_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 0.32406 0.32406 0.00000 1.00000
  Sm2 Sm 0.67594 0.67594 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.87197 0.87197 0.00000 1.00000
  Pt2 Pt 0.12803 0.12803 0.00000 1.00000
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