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Sm2HgPt2

Alexandria ALEX

Alex-ID: agm039920874 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2HgPt2
Alex-ID
agm039920874
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.98
ų
Cell a
7.8035
Å
Cell b
7.8035
Å
Cell c
3.7935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HgPt2
Sm
2.00 · 40.0%
Hg
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.9204
eV/atom
Corrected total energy
-26.5860
eV
Raw total energy
-26.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.1744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

SmHgPt SmPt

Computed at

2025-04-15 22:04:03

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: agm039920874).

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 agm039920874
data_agm039920874
_cell_length_a     7.80347
_cell_length_b     7.80347
_cell_length_c     3.79346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.41897
_cell_volume       120.97519
_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 0.86115 0.13885 0.50000 1.00000
  Sm2 Sm 0.13885 0.86115 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.31154 0.68846 0.00000 1.00000
  Pt2 Pt 0.68846 0.31154 0.00000 1.00000
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