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SbPdPt2

Alexandria ALEX

Alex-ID: agm005641367 · Space group: I4_1/amd (#141)

Basic Information

Formula
SbPdPt2
Alex-ID
agm005641367
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
218.41
ų
Cell a
4.9391
Å
Cell b
4.9391
Å
Cell c
9.6102
Å
α angle
104.89
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbPdPt2
Sb
2.00 · 25.0%
Pd
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0703
eV/atom
Formation energy
0.7791
eV/atom
Corrected total energy
-36.7499
eV
Raw total energy
-36.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Sb2Pt3 Sb3Pd8 Pt

Computed at

2023-07-13 06:59:58.809085

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: agm005641367).

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 agm005641367
data_agm005641367
_cell_length_a     4.93907
_cell_length_b     4.93907
_cell_length_c     9.61022
_cell_angle_alpha  104.89034
_cell_angle_beta   104.89034
_cell_angle_gamma  89.99998
_cell_volume       218.40743
_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 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.87500 0.62500 0.25000 1.00000
  Pt2 Pt 0.37500 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.12500 0.75000 1.00000
  Pt4 Pt 0.37500 0.62500 0.75000 1.00000
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