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K4P2Pt3O10

Alexandria ALEX

Alex-ID: agm009378968 · Space group: C2/m (#12)

Basic Information

Formula
K4P2Pt3O10
Alex-ID
agm009378968
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.67
ų
Cell a
7.9005
Å
Cell b
7.9005
Å
Cell c
6.5000
Å
α angle
81.03
°
β angle
81.03
°
γ angle
133.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4P2Pt3O10
K
4.00 · 21.1%
P
2.00 · 10.5%
Pt
3.00 · 15.8%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.5273
eV/atom
Formation energy
-1.5046
eV/atom
Corrected total energy
-111.6611
eV
Raw total energy
-104.6382
eV

Electronic Structure

Indirect band gap
0.6089
eV
Direct band gap
0.6089
eV
DOS at Fermi level
-0.3327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D10_8_spg12

Decomposition

Pt3O4 K4P2O7 Pt

Computed at

2024-05-30 15:23:23.725338

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: agm009378968).

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 agm009378968
data_agm009378968
_cell_length_a     7.90054
_cell_length_b     7.90054
_cell_length_c     6.50005
_cell_angle_alpha  81.02909
_cell_angle_beta   81.02909
_cell_angle_gamma  133.62711
_cell_volume       269.66688
_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
  K1 K 0.40140 0.59860 0.00000 1.00000
  K2 K 0.59860 0.40140 0.00000 1.00000
  K3 K 0.82658 0.17342 0.00000 1.00000
  K4 K 0.17342 0.82658 0.00000 1.00000
  P1 P 0.09341 0.90659 0.50000 1.00000
  P2 P 0.90659 0.09341 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.28992 0.71008 0.50000 1.00000
  Pt3 Pt 0.71008 0.28992 0.50000 1.00000
  O1 O 0.12084 0.12084 0.32012 1.00000
  O2 O 0.87916 0.87916 0.67988 1.00000
  O3 O 0.64723 0.84675 0.38104 1.00000
  O4 O 0.84675 0.64723 0.38104 1.00000
  O5 O 0.35277 0.15325 0.61896 1.00000
  O6 O 0.15325 0.35277 0.61896 1.00000
  O7 O 0.98114 0.32239 0.31410 1.00000
  O8 O 0.32239 0.98114 0.31410 1.00000
  O9 O 0.67761 0.01886 0.68590 1.00000
  O10 O 0.01886 0.67761 0.68590 1.00000
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