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Sb(PdPt2)3

Alexandria ALEX

Alex-ID: agm005995284 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sb(PdPt2)3
Alex-ID
agm005995284
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
330.77
ų
Cell a
2.8428
Å
Cell b
10.0653
Å
Cell c
11.5910
Å
α angle
94.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(PdPt2)3
Sb
2.00 · 10.0%
Pd
6.00 · 30.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-112.0292
eV
Raw total energy
-112.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
28.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1435_spg11

Decomposition

Sb7Pd20 PdPt4 Pt

Computed at

2023-09-19 20:09:04

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: agm005995284).

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 agm005995284
data_agm005995284
_cell_length_a     2.84282
_cell_length_b     10.06530
_cell_length_c     11.59096
_cell_angle_alpha  94.19958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.77098
_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 0.75000 0.05600 0.71577 1.00000
  Sb2 Sb 0.25000 0.94400 0.28423 1.00000
  Pd1 Pd 0.75000 0.43382 0.91197 1.00000
  Pd2 Pd 0.25000 0.56618 0.08803 1.00000
  Pd3 Pd 0.75000 0.62823 0.48123 1.00000
  Pd4 Pd 0.25000 0.37177 0.51877 1.00000
  Pd5 Pd 0.75000 0.05159 0.11099 1.00000
  Pd6 Pd 0.25000 0.94841 0.88901 1.00000
  Pt1 Pt 0.75000 0.51948 0.68908 1.00000
  Pt2 Pt 0.25000 0.48052 0.31092 1.00000
  Pt3 Pt 0.75000 0.78962 0.03789 1.00000
  Pt4 Pt 0.25000 0.21038 0.96211 1.00000
  Pt5 Pt 0.75000 0.33821 0.14040 1.00000
  Pt6 Pt 0.25000 0.66179 0.85960 1.00000
  Pt7 Pt 0.75000 0.71646 0.26399 1.00000
  Pt8 Pt 0.25000 0.28354 0.73601 1.00000
  Pt9 Pt 0.75000 0.12139 0.49777 1.00000
  Pt10 Pt 0.25000 0.87861 0.50223 1.00000
  Pt11 Pt 0.75000 0.79039 0.69009 1.00000
  Pt12 Pt 0.25000 0.20961 0.30991 1.00000
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