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SbPt2

Alexandria ALEX

Alex-ID: agm003198534 · Space group: C2/m (#12)

Basic Information

Formula
SbPt2
Alex-ID
agm003198534
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.72
ų
Cell a
5.9279
Å
Cell b
5.9279
Å
Cell c
5.5873
Å
α angle
71.01
°
β angle
71.01
°
γ angle
37.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbPt2
Pt
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-34.0858
eV
Raw total energy
-34.0858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
3.0392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Sb2Pt3 Pt

Computed at

2021-12-03 04:50:15.607909

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: agm003198534).

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 agm003198534
data_agm003198534
_cell_length_a     5.92786
_cell_length_b     5.92786
_cell_length_c     5.58726
_cell_angle_alpha  71.00778
_cell_angle_beta   71.00778
_cell_angle_gamma  37.68995
_cell_volume       112.71597
_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
  Pt1 Pt 0.26978 0.26978 0.29891 1.00000
  Pt2 Pt 0.67524 0.67524 0.70461 1.00000
  Pt3 Pt 0.60254 0.60254 0.23983 1.00000
  Pt4 Pt 0.00800 0.00800 0.64553 1.00000
  Sb1 Sb 0.95661 0.95661 0.14853 1.00000
  Sb2 Sb 0.32117 0.32117 0.79592 1.00000
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