KNb4Ag(PS10)2

Alexandria ALEX

Alex-ID: agm005222496 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNb4Ag(PS10)2

Alex-ID

agm005222496

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

739.08

Å³

Cell a

7.5726

Cell b

7.7033

Cell c

13.0284

α angle

90.03

β angle

76.73

γ angle

87.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNb4Ag(PS10)2

1.00 · 3.6%

4.00 · 14.3%

1.00 · 3.6%

2.00 · 7.1%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1155

eV/atom

Corrected total energy

-168.8343

Raw total energy

-155.5651

Electronic Structure

Indirect band gap

1.3956

Direct band gap

1.4714

DOS at Fermi level

-0.0007

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4E20_0_spg1

Decomposition

KNb4Ag(PS10)2

Computed at

2023-05-12 07:56:01.622055

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: agm005222496).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005222496
data_agm005222496
_cell_length_a     7.57261
_cell_length_b     7.70327
_cell_length_c     13.02836
_cell_angle_alpha  90.02557
_cell_angle_beta   76.72775
_cell_angle_gamma  87.73181
_cell_volume       739.08070
_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 0.63646 0.50406 0.38373 1.00000
  Nb1 Nb 0.99736 0.06618 0.89627 1.00000
  Nb2 Nb 0.99582 0.93852 0.10632 1.00000
  Nb3 Nb 0.99746 0.06168 0.60768 1.00000
  Nb4 Nb 0.99929 0.93377 0.39785 1.00000
  Ag1 Ag 0.50801 0.50143 0.99765 1.00000
  P1 P 0.78784 0.36996 0.77834 1.00000
  P2 P 0.20283 0.63139 0.22089 1.00000
  S1 S 0.23551 0.10469 0.72004 1.00000
  S2 S 0.75648 0.90251 0.28345 1.00000
  S3 S 0.74834 0.10119 0.78500 1.00000
  S4 S 0.24666 0.89771 0.21789 1.00000
  S5 S 0.72621 0.07920 0.05107 1.00000
  S6 S 0.26697 0.92542 0.95256 1.00000
  S7 S 0.12398 0.86556 0.73579 1.00000
  S8 S 0.87605 0.13732 0.27067 1.00000
  S9 S 0.79594 0.83553 0.99031 1.00000
  S10 S 0.19693 0.16908 0.01300 1.00000
  S11 S 0.56108 0.52400 0.80715 1.00000
  S12 S 0.43041 0.47484 0.18854 1.00000
  S13 S 0.94050 0.39884 0.88850 1.00000
  S14 S 0.04511 0.60356 0.11432 1.00000
  S15 S 0.79747 0.82695 0.56709 1.00000
  S16 S 0.20246 0.16296 0.43813 1.00000
  S17 S 0.72760 0.07049 0.52545 1.00000
  S18 S 0.26761 0.91893 0.48118 1.00000
  S19 S 0.93369 0.39538 0.62538 1.00000
  S20 S 0.06450 0.59866 0.37544 1.00000

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