KLa9Nb(I5N2)3

Alexandria ALEX

Alex-ID: agm010852263 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula

KLa9Nb(I5N2)3

Alex-ID

agm010852263

Elements

Sites

Space group

P6_3/m (#176)

Crystal system

hexagonal

Volume

2,192.17

Å³

Cell a

13.0657

Cell b

13.0657

Cell c

14.8278

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KLa9Nb(I5N2)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

30.00 · 46.9%

12.00 · 18.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6542

eV/atom

Corrected total energy

-358.8426

Raw total energy

-358.8426

Electronic Structure

Indirect band gap

2.2700

Direct band gap

2.2700

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

ABC6D9E15_0_spg176

Decomposition

KLa9Nb(I5N2)3

Computed at

2025-01-14 08:06:17.411931

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: agm010852263).

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 agm010852263
data_agm010852263
_cell_length_a     13.06572
_cell_length_b     13.06572
_cell_length_c     14.82784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2192.17387
_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 0.00000 0.00000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  La1 La 0.96023 0.41162 0.25000 1.00000
  La2 La 0.72082 0.19018 0.07280 1.00000
  La3 La 0.19018 0.46936 0.57280 1.00000
  La4 La 0.80982 0.53064 0.42720 1.00000
  La5 La 0.27918 0.80982 0.92720 1.00000
  La6 La 0.58838 0.54860 0.25000 1.00000
  La7 La 0.53064 0.72082 0.92720 1.00000
  La8 La 0.53064 0.72082 0.57280 1.00000
  La9 La 0.80982 0.53064 0.07280 1.00000
  La10 La 0.27918 0.80982 0.57280 1.00000
  La11 La 0.46936 0.27918 0.42720 1.00000
  La12 La 0.19018 0.46936 0.92720 1.00000
  La13 La 0.45140 0.03977 0.25000 1.00000
  La14 La 0.54860 0.96023 0.75000 1.00000
  La15 La 0.46936 0.27918 0.07280 1.00000
  La16 La 0.03977 0.58838 0.75000 1.00000
  La17 La 0.41162 0.45140 0.75000 1.00000
  La18 La 0.72082 0.19018 0.42720 1.00000
  Nb1 Nb 0.66667 0.33333 0.25000 1.00000
  Nb2 Nb 0.33333 0.66667 0.75000 1.00000
  I1 I 0.13342 0.61221 0.08938 1.00000
  I2 I 0.05328 0.31822 0.75000 1.00000
  I3 I 0.86658 0.38779 0.58938 1.00000
  I4 I 0.76040 0.01327 0.59558 1.00000
  I5 I 0.68178 0.73506 0.75000 1.00000
  I6 I 0.01327 0.25287 0.09558 1.00000
  I7 I 0.98673 0.74713 0.90442 1.00000
  I8 I 0.61221 0.47879 0.58938 1.00000
  I9 I 0.73506 0.05328 0.25000 1.00000
  I10 I 0.31822 0.26494 0.25000 1.00000
  I11 I 0.86658 0.38779 0.91062 1.00000
  I12 I 0.98673 0.74713 0.59558 1.00000
  I13 I 0.38779 0.52121 0.08938 1.00000
  I14 I 0.26494 0.94672 0.75000 1.00000
  I15 I 0.13342 0.61221 0.41062 1.00000
  I16 I 0.94672 0.68178 0.25000 1.00000
  I17 I 0.23960 0.98673 0.09558 1.00000
  I18 I 0.01327 0.25287 0.40442 1.00000
  I19 I 0.25287 0.23960 0.59558 1.00000
  I20 I 0.52121 0.13342 0.58938 1.00000
  I21 I 0.61221 0.47879 0.91062 1.00000
  I22 I 0.74713 0.76040 0.09558 1.00000
  I23 I 0.23960 0.98673 0.40442 1.00000
  I24 I 0.38779 0.52121 0.41062 1.00000
  I25 I 0.47879 0.86658 0.08938 1.00000
  I26 I 0.76040 0.01327 0.90442 1.00000
  I27 I 0.25287 0.23960 0.90442 1.00000
  I28 I 0.47879 0.86658 0.41062 1.00000
  I29 I 0.74713 0.76040 0.40442 1.00000
  I30 I 0.52121 0.13342 0.91062 1.00000
  N1 N 0.37059 0.56473 0.84578 1.00000
  N2 N 0.37059 0.56473 0.65422 1.00000
  N3 N 0.43527 0.80586 0.84578 1.00000
  N4 N 0.80586 0.37059 0.34578 1.00000
  N5 N 0.56473 0.19414 0.34578 1.00000
  N6 N 0.56473 0.19414 0.15422 1.00000
  N7 N 0.19414 0.62941 0.84578 1.00000
  N8 N 0.62941 0.43527 0.34578 1.00000
  N9 N 0.80586 0.37059 0.15422 1.00000
  N10 N 0.19414 0.62941 0.65422 1.00000
  N11 N 0.62941 0.43527 0.15422 1.00000
  N12 N 0.43527 0.80586 0.65422 1.00000

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