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Sm2Zn4Pt5

Alexandria ALEX

Alex-ID: agm003365337 · Space group: Fmmm (#69)

Basic Information

Formula
Sm2Zn4Pt5
Alex-ID
agm003365337
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
207.87
ų
Cell a
5.6478
Å
Cell b
5.4563
Å
Cell c
8.3739
Å
α angle
79.95
°
β angle
70.29
°
γ angle
58.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn4Pt5
Sm
2.00 · 18.2%
Zn
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.7258
eV/atom
Corrected total energy
-52.9835
eV
Raw total energy
-52.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_94_spg1

Decomposition

Sm2Zn3Pt4 ZnPt

Computed at

2022-02-05 20:12:14.540548

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: agm003365337).

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 agm003365337
data_agm003365337
_cell_length_a     5.64780
_cell_length_b     5.45626
_cell_length_c     8.37388
_cell_angle_alpha  79.94855
_cell_angle_beta   70.29198
_cell_angle_gamma  58.83182
_cell_volume       207.86589
_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 0.87655 1.00000 0.24690 1.00000
  Sm2 Sm 0.12345 0.00000 0.75310 1.00000
  Zn1 Zn 0.47557 0.30999 0.73887 1.00000
  Zn2 Zn 0.52443 0.69001 0.26113 1.00000
  Zn3 Zn 0.21444 0.30999 0.26113 1.00000
  Zn4 Zn 0.78556 0.69001 0.73887 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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