KAlNi(AsO3)6

Alexandria ALEX

Alex-ID: agm011069088 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KAlNi(AsO3)6

Alex-ID

agm011069088

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

440.77

Å³

Cell a

5.2841

Cell b

9.6145

Cell c

9.6190

α angle

75.67

β angle

72.39

γ angle

74.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KAlNi(AsO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-1.8019

eV/atom

Corrected total energy

-176.4289

Raw total energy

-161.6236

Electronic Structure

Indirect band gap

2.3858

Direct band gap

2.4837

DOS at Fermi level

0.0000

Total magnetisation

1.9544

μB

Additional Information

Prototype ID

ABCD6E18_5_spg2

Decomposition

KAs3O8 Ni(AsO3)2 AlAsO4

Computed at

2025-02-03 17:11:06

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: agm011069088).

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 agm011069088
data_agm011069088
_cell_length_a     5.28405
_cell_length_b     9.61450
_cell_length_c     9.61896
_cell_angle_alpha  75.66709
_cell_angle_beta   72.38744
_cell_angle_gamma  74.15661
_cell_volume       440.76594
_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 0.60109 0.90979 0.41028 1.00000
  Al1 Al 0.99449 0.00246 0.00352 1.00000
  Ni1 Ni 0.49942 0.50091 0.50414 1.00000
  As1 As 0.12441 0.39371 0.33978 1.00000
  As2 As 0.87390 0.60761 0.67322 1.00000
  As3 As 0.64851 0.84868 0.89218 1.00000
  As4 As 0.33836 0.16004 0.11250 1.00000
  As5 As 0.31086 0.69407 0.19261 1.00000
  As6 As 0.68488 0.30932 0.81325 1.00000
  O1 O 0.04790 0.82726 0.15052 1.00000
  O2 O 0.93474 0.17795 0.86764 1.00000
  O3 O 0.60874 0.69786 0.04159 1.00000
  O4 O 0.37638 0.30738 0.96153 1.00000
  O5 O 0.67658 0.77883 0.73327 1.00000
  O6 O 0.32018 0.22600 0.27238 1.00000
  O7 O 0.36774 0.98465 0.89925 1.00000
  O8 O 0.61798 0.02123 0.11384 1.00000
  O9 O 0.23589 0.38338 0.48789 1.00000
  O10 O 0.75893 0.62438 0.52337 1.00000
  O11 O 0.80103 0.41016 0.34027 1.00000
  O12 O 0.19811 0.59762 0.66600 1.00000
  O13 O 0.26394 0.52251 0.18150 1.00000
  O14 O 0.73567 0.48034 0.82933 1.00000
  O15 O 0.94285 0.89373 0.87525 1.00000
  O16 O 0.04613 0.10827 0.13782 1.00000
  O17 O 0.37686 0.69483 0.35195 1.00000
  O18 O 0.62752 0.31495 0.65142 1.00000

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