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K2Tm2PtO6

Alexandria ALEX

Alex-ID: agm004580666 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Tm2PtO6
Alex-ID
agm004580666
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.12
ų
Cell a
5.6969
Å
Cell b
5.6969
Å
Cell c
6.5839
Å
α angle
97.66
°
β angle
97.66
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tm2PtO6
K
2.00 · 18.2%
Tm
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-2.5883
eV/atom
Corrected total energy
-75.4563
eV
Raw total energy
-71.2426
eV

Electronic Structure

Indirect band gap
2.1447
eV
Direct band gap
2.1752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K3PtO4 Tm2Pt2O7 K4(PtO2)3 Tm2O3

Computed at

2022-06-24 15:23:59.617136

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: agm004580666).

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 agm004580666
data_agm004580666
_cell_length_a     5.69688
_cell_length_b     5.69688
_cell_length_c     6.58394
_cell_angle_alpha  97.65526
_cell_angle_beta   97.65526
_cell_angle_gamma  119.61761
_cell_volume       179.12388
_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 0.83865 0.16135 0.00000 1.00000
  K2 K 0.16135 0.83865 0.00000 1.00000
  Tm1 Tm 0.33529 0.66471 0.50000 1.00000
  Tm2 Tm 0.66471 0.33529 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74322 0.74322 0.67568 1.00000
  O2 O 0.04956 0.36805 0.67315 1.00000
  O3 O 0.25678 0.25678 0.32432 1.00000
  O4 O 0.36805 0.04956 0.67315 1.00000
  O5 O 0.95044 0.63195 0.32685 1.00000
  O6 O 0.63195 0.95044 0.32685 1.00000
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