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Sr6Mn2Pt(ClO6)2

Alexandria ALEX

Alex-ID: agm010795381 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sr6Mn2Pt(ClO6)2
Alex-ID
agm010795381
Elements
5
Sites
23
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
395.90
ų
Cell a
5.6137
Å
Cell b
5.6137
Å
Cell c
14.5061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Mn2Pt(ClO6)2
Sr
6.00 · 26.1%
Mn
2.00 · 8.7%
Pt
1.00 · 4.3%
Cl
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-2.4194
eV/atom
Corrected total energy
-152.2167
eV
Raw total energy
-140.4275
eV

Electronic Structure

Indirect band gap
0.0174
eV
Direct band gap
0.0751
eV
DOS at Fermi level
16.7882
Total magnetisation
4.0995
μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Sr4Cl6O Sr4PtO6 Sr4Pt6ClO18 SrO3 Sr7Mn4O15

Computed at

2024-03-17 19:04:44.181482

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: agm010795381).

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 agm010795381
data_agm010795381
_cell_length_a     5.61373
_cell_length_b     5.61373
_cell_length_c     14.50609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.89795
_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 0.66667 0.33333 0.21928 1.00000
  Sr2 Sr 0.33333 0.66667 0.09827 1.00000
  Sr3 Sr 0.66667 0.33333 0.63347 1.00000
  Sr4 Sr 0.66667 0.33333 0.90173 1.00000
  Sr5 Sr 0.33333 0.66667 0.36653 1.00000
  Sr6 Sr 0.33333 0.66667 0.78072 1.00000
  Mn1 Mn 0.00000 0.00000 0.81015 1.00000
  Mn2 Mn 0.00000 0.00000 0.18985 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.66667 0.33333 0.42504 1.00000
  Cl2 Cl 0.33333 0.66667 0.57496 1.00000
  O1 O 0.31250 0.15625 0.08846 1.00000
  O2 O 0.68750 0.84375 0.91154 1.00000
  O3 O 0.16488 0.83512 0.24675 1.00000
  O4 O 0.67024 0.83512 0.24675 1.00000
  O5 O 0.83512 0.67024 0.75325 1.00000
  O6 O 0.32976 0.16488 0.75325 1.00000
  O7 O 0.16488 0.32976 0.24675 1.00000
  O8 O 0.84375 0.68750 0.08846 1.00000
  O9 O 0.15625 0.31250 0.91154 1.00000
  O10 O 0.83512 0.16488 0.75325 1.00000
  O11 O 0.84375 0.15625 0.08846 1.00000
  O12 O 0.15625 0.84375 0.91154 1.00000
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