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SmMg2(ZnPt)2

Alexandria ALEX

Alex-ID: agm024343240 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmMg2(ZnPt)2
Alex-ID
agm024343240
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.91
ų
Cell a
8.1696
Å
Cell b
8.1696
Å
Cell c
8.1696
Å
α angle
31.85
°
β angle
31.85
°
γ angle
31.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg2(ZnPt)2
Sm
1.00 · 14.3%
Mg
2.00 · 28.6%
Zn
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.6966
eV/atom
Corrected total energy
-27.5211
eV
Raw total energy
-27.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Mg2Zn3Pt SmZnPt Mg2Pt

Computed at

2025-04-18 12:33:27

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: agm024343240).

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 agm024343240
data_agm024343240
_cell_length_a     8.16961
_cell_length_b     8.16961
_cell_length_c     8.16961
_cell_angle_alpha  31.85422
_cell_angle_beta   31.85422
_cell_angle_gamma  31.85422
_cell_volume       134.90626
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86490 0.86490 0.86490 1.00000
  Mg2 Mg 0.13510 0.13510 0.13510 1.00000
  Zn1 Zn 0.41337 0.41337 0.41337 1.00000
  Zn2 Zn 0.58663 0.58663 0.58663 1.00000
  Pt1 Pt 0.25236 0.25236 0.25236 1.00000
  Pt2 Pt 0.74764 0.74764 0.74764 1.00000
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