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SmZnPt

Alexandria ALEX

Alex-ID: agm017694664 · Space group: P4/nmm (#129)

Basic Information

Formula
SmZnPt
Alex-ID
agm017694664
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
125.10
ų
Cell a
4.1611
Å
Cell b
4.1611
Å
Cell c
7.2253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnPt
Sm
2.00 · 33.3%
Zn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.8565
eV/atom
Corrected total energy
-29.3186
eV
Raw total energy
-29.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_431_spg11

Decomposition

SmZnPt

Computed at

2025-04-15 23:27:32

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: agm017694664).

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 agm017694664
data_agm017694664
_cell_length_a     4.16111
_cell_length_b     4.16111
_cell_length_c     7.22525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.10381
_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 0.50000 0.83697 1.00000
  Sm2 Sm 0.50000 0.00000 0.16303 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.25760 1.00000
  Pt2 Pt 0.50000 0.00000 0.74240 1.00000
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