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Sb(PPt3)2

Alexandria ALEX

Alex-ID: agm005679080 · Space group: C2/c (#15)

Basic Information

Formula
Sb(PPt3)2
Alex-ID
agm005679080
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.85
ų
Cell a
7.2600
Å
Cell b
8.0462
Å
Cell c
8.0462
Å
α angle
57.99
°
β angle
58.35
°
γ angle
58.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(PPt3)2
Sb
2.00 · 11.1%
P
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-108.3025
eV
Raw total energy
-108.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3126_spg15

Decomposition

Sb2Pt3 P2Pt5 P2Pt

Computed at

2023-07-09 05:23:22.149366

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: agm005679080).

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 agm005679080
data_agm005679080
_cell_length_a     7.26005
_cell_length_b     8.04615
_cell_length_c     8.04615
_cell_angle_alpha  57.98980
_cell_angle_beta   58.34656
_cell_angle_gamma  58.34658
_cell_volume       318.85007
_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 0.25000 0.21366 0.78634 1.00000
  Sb2 Sb 0.75000 0.78634 0.21366 1.00000
  P1 P 0.35522 0.71931 0.73958 1.00000
  P2 P 0.14478 0.26042 0.28069 1.00000
  P3 P 0.64478 0.28069 0.26042 1.00000
  P4 P 0.85522 0.73958 0.71931 1.00000
  Pt1 Pt 0.75172 0.57275 0.62950 1.00000
  Pt2 Pt 0.74828 0.37050 0.42725 1.00000
  Pt3 Pt 0.24828 0.42725 0.37050 1.00000
  Pt4 Pt 0.25172 0.62950 0.57275 1.00000
  Pt5 Pt 0.88138 0.93964 0.37166 1.00000
  Pt6 Pt 0.61862 0.62833 0.06036 1.00000
  Pt7 Pt 0.11862 0.06036 0.62834 1.00000
  Pt8 Pt 0.38138 0.37167 0.93964 1.00000
  Pt9 Pt 0.18304 0.79751 0.03405 1.00000
  Pt10 Pt 0.31696 0.96595 0.20249 1.00000
  Pt11 Pt 0.81696 0.20249 0.96595 1.00000
  Pt12 Pt 0.68304 0.03405 0.79751 1.00000
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