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KNi2(AuO3)2

Alexandria ALEX

Alex-ID: agm004575014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KNi2(AuO3)2
Alex-ID
agm004575014
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.72
ų
Cell a
6.4533
Å
Cell b
8.1686
Å
Cell c
7.8996
Å
α angle
135.75
°
β angle
122.39
°
γ angle
42.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNi2(AuO3)2
K
1.00 · 9.1%
Ni
2.00 · 18.2%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
-0.5029
eV/atom
Corrected total energy
-54.5060
eV
Raw total energy
-45.9642
eV

Electronic Structure

Indirect band gap
0.1072
eV
Direct band gap
0.1723
eV
DOS at Fermi level
1.1115
Total magnetisation
5.0440
μB

Additional Information

Prototype ID

AB2C2D6_857_spg2

Decomposition

NiO KO4 KAuO2 NiAuO2

Computed at

2022-06-24 20:24:24.057033

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: agm004575014).

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 agm004575014
data_agm004575014
_cell_length_a     6.45329
_cell_length_b     8.16857
_cell_length_c     7.89961
_cell_angle_alpha  135.74572
_cell_angle_beta   122.39482
_cell_angle_gamma  42.34298
_cell_volume       195.71871
_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 0.50000 1.00000
  Ni1 Ni 0.74629 0.50264 0.85243 1.00000
  Ni2 Ni 0.25371 0.49736 0.14757 1.00000
  Au1 Au 0.37401 0.77913 0.63167 1.00000
  Au2 Au 0.62599 0.22087 0.36833 1.00000
  O1 O 0.81306 0.78133 0.17741 1.00000
  O2 O 0.52421 0.44141 0.88926 1.00000
  O3 O 0.98776 0.08347 0.11217 1.00000
  O4 O 0.47579 0.55859 0.11074 1.00000
  O5 O 0.01224 0.91653 0.88783 1.00000
  O6 O 0.18694 0.21867 0.82259 1.00000
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