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Sb2Pt3

Alexandria ALEX

Alex-ID: agm005507762 · Space group: Fdd2 (#43)

Basic Information

Formula
Sb2Pt3
Alex-ID
agm005507762
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
194.26
ų
Cell a
8.4946
Å
Cell b
7.0102
Å
Cell c
6.1542
Å
α angle
80.08
°
β angle
54.38
°
γ angle
45.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pt3
Sb
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-55.1086
eV
Raw total energy
-55.1086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
5.2793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_555_spg43

Decomposition

Sb2Pt3

Computed at

2023-03-20 12:43:25.323265

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: agm005507762).

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 agm005507762
data_agm005507762
_cell_length_a     8.49464
_cell_length_b     7.01015
_cell_length_c     6.15420
_cell_angle_alpha  80.08464
_cell_angle_beta   54.38196
_cell_angle_gamma  45.53339
_cell_volume       194.26164
_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
  Sb1 Sb 0.28201 0.82860 0.40523 1.00000
  Sb2 Sb 0.48416 0.40523 0.82860 1.00000
  Sb3 Sb 0.42140 0.96799 0.76584 1.00000
  Sb4 Sb 0.84477 0.76584 0.96799 1.00000
  Pt1 Pt 0.79100 0.47349 0.30392 1.00000
  Pt2 Pt 0.43159 0.30392 0.47349 1.00000
  Pt3 Pt 0.77651 0.45900 0.81841 1.00000
  Pt4 Pt 0.94608 0.81841 0.45900 1.00000
  Pt5 Pt 0.01124 0.98876 0.98876 1.00000
  Pt6 Pt 0.26124 0.23876 0.23876 1.00000
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