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Sr6PPt2Cl3

Alexandria ALEX

Alex-ID: agm004627712 · Space group: C2/m (#12)

Basic Information

Formula
Sr6PPt2Cl3
Alex-ID
agm004627712
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.53
ų
Cell a
7.5760
Å
Cell b
7.5760
Å
Cell c
7.8790
Å
α angle
99.26
°
β angle
99.26
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6PPt2Cl3
Sr
6.00 · 50.0%
P
1.00 · 8.3%
Pt
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.5584
eV/atom
Corrected total energy
-50.1852
eV
Raw total energy
-50.1852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
6.2495
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sr3Pt2 Sr3PCl3

Computed at

2022-06-28 20:06:32.056927

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: agm004627712).

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 agm004627712
data_agm004627712
_cell_length_a     7.57605
_cell_length_b     7.57605
_cell_length_c     7.87902
_cell_angle_alpha  99.26371
_cell_angle_beta   99.26371
_cell_angle_gamma  120.05819
_cell_volume       370.53234
_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
  Sr1 Sr 0.92644 0.59495 0.77914 1.00000
  Sr2 Sr 0.74178 0.74178 0.22039 1.00000
  Sr3 Sr 0.07356 0.40505 0.22086 1.00000
  Sr4 Sr 0.59495 0.92644 0.77914 1.00000
  Sr5 Sr 0.25822 0.25822 0.77961 1.00000
  Sr6 Sr 0.40505 0.07356 0.22086 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33286 0.66714 0.00000 1.00000
  Pt2 Pt 0.66714 0.33286 0.00000 1.00000
  Cl1 Cl 0.16029 0.83971 0.50000 1.00000
  Cl2 Cl 0.83971 0.16029 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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