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SmBe2ZnPt5

Alexandria ALEX

Alex-ID: agm005169533 · Space group: P4/mmm (#123)

Basic Information

Formula
SmBe2ZnPt5
Alex-ID
agm005169533
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
139.38
ų
Cell a
4.4143
Å
Cell b
4.4143
Å
Cell c
7.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBe2ZnPt5
Sm
1.00 · 11.1%
Be
2.00 · 22.2%
Zn
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.6084
eV/atom
Corrected total energy
-49.3703
eV
Raw total energy
-49.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Be2ZnPt3 Sm2BePt6 SmBe2Pt3 ZnPt

Computed at

2023-01-21 03:59:12.196187

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: agm005169533).

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 agm005169533
data_agm005169533
_cell_length_a     4.41429
_cell_length_b     4.41429
_cell_length_c     7.15308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.38473
_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 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.16296 1.00000
  Be2 Be 0.50000 0.50000 0.83704 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.21252 1.00000
  Pt2 Pt 0.50000 0.00000 0.21252 1.00000
  Pt3 Pt 0.00000 0.50000 0.78748 1.00000
  Pt4 Pt 0.50000 0.00000 0.78748 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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