Sr4P6Pt

Alexandria ALEX

Alex-ID: agm006209658 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Sr4P6Pt

Alex-ID

agm006209658

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

507.22

Å³

Cell a

8.1101

Cell b

8.1101

Cell c

8.1101

α angle

78.97

β angle

78.97

γ angle

78.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4P6Pt

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.2104

eV/atom

Formation energy

-0.7379

eV/atom

Corrected total energy

-106.8442

Raw total energy

-106.8442

Electronic Structure

Indirect band gap

0.1233

Direct band gap

0.1233

DOS at Fermi level

2.7141

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_124_spg167

Decomposition

SrPPt Sr3P4 P2Pt

Computed at

2023-11-05 16:45:37.997048

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: agm006209658).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006209658
data_agm006209658
_cell_length_a     8.11007
_cell_length_b     8.11007
_cell_length_c     8.11007
_cell_angle_alpha  78.96767
_cell_angle_beta   78.96767
_cell_angle_gamma  78.96767
_cell_volume       507.21834
_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 0.75000 0.75000 0.75000 1.00000
  Sr2 Sr 0.25000 0.25000 0.25000 1.00000
  Sr3 Sr 0.09643 0.40357 0.75000 1.00000
  Sr4 Sr 0.40357 0.75000 0.09643 1.00000
  Sr5 Sr 0.75000 0.09643 0.40357 1.00000
  Sr6 Sr 0.90357 0.59643 0.25000 1.00000
  Sr7 Sr 0.59643 0.25000 0.90357 1.00000
  Sr8 Sr 0.25000 0.90357 0.59643 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  P1 P 0.11413 0.69864 0.91169 1.00000
  P2 P 0.69864 0.91169 0.11413 1.00000
  P3 P 0.91169 0.11413 0.69864 1.00000
  P4 P 0.38587 0.58831 0.80136 1.00000
  P5 P 0.80136 0.38587 0.58831 1.00000
  P6 P 0.58831 0.80136 0.38587 1.00000
  P7 P 0.88587 0.30136 0.08831 1.00000
  P8 P 0.30136 0.08831 0.88587 1.00000
  P9 P 0.08831 0.88587 0.30136 1.00000
  P10 P 0.61413 0.41169 0.19864 1.00000
  P11 P 0.19864 0.61413 0.41169 1.00000
  P12 P 0.41169 0.19864 0.61413 1.00000

Get direct link