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KAs4(PtO7)2

Alexandria ALEX

Alex-ID: agm020013035 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KAs4(PtO7)2
Alex-ID
agm020013035
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.14
ų
Cell a
4.9484
Å
Cell b
7.3973
Å
Cell c
8.5257
Å
α angle
85.31
°
β angle
95.13
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs4(PtO7)2
K
1.00 · 4.8%
As
4.00 · 19.0%
Pt
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.4609
eV/atom
Corrected total energy
-131.9691
eV
Raw total energy
-122.1371
eV

Electronic Structure

Indirect band gap
0.6128
eV
Direct band gap
0.7582
eV
DOS at Fermi level
-0.2113
Total magnetisation
0.9991
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

KAs3O8 As2O5 Pt3O4 PtO2

Computed at

2025-03-01 11:22:00

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: agm020013035).

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 agm020013035
data_agm020013035
_cell_length_a     4.94838
_cell_length_b     7.39727
_cell_length_c     8.52566
_cell_angle_alpha  85.31278
_cell_angle_beta   95.13261
_cell_angle_gamma  102.22726
_cell_volume       303.14305
_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 0.50000 0.00000 0.00000 1.00000
  As1 As 0.52460 0.38850 0.25827 1.00000
  As2 As 0.47540 0.61150 0.74173 1.00000
  As3 As 0.89537 0.77494 0.31511 1.00000
  As4 As 0.10463 0.22506 0.68489 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  O1 O 0.72836 0.31751 0.13158 1.00000
  O2 O 0.27164 0.68249 0.86842 1.00000
  O3 O 0.26362 0.45537 0.61107 1.00000
  O4 O 0.73638 0.54463 0.38893 1.00000
  O5 O 0.66362 0.92212 0.31285 1.00000
  O6 O 0.33638 0.07788 0.68715 1.00000
  O7 O 0.65743 0.80835 0.64467 1.00000
  O8 O 0.34257 0.19165 0.35533 1.00000
  O9 O 0.29820 0.52399 0.18036 1.00000
  O10 O 0.70180 0.47601 0.81964 1.00000
  O11 O 0.04917 0.22412 0.87930 1.00000
  O12 O 0.95083 0.77588 0.12070 1.00000
  O13 O 0.84271 0.19852 0.53536 1.00000
  O14 O 0.15729 0.80148 0.46464 1.00000
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