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K2Y10Ni2I17

Alexandria ALEX

Alex-ID: agm009059576 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Y10Ni2I17
Alex-ID
agm009059576
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,196.48
ų
Cell a
11.4079
Å
Cell b
11.4079
Å
Cell c
9.7161
Å
α angle
86.08
°
β angle
86.08
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y10Ni2I17
K
2.00 · 6.5%
Y
10.00 · 32.3%
Ni
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.1865
eV/atom
Corrected total energy
-141.5364
eV
Raw total energy
-141.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1495
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Y3Ni2 Y3Ni Y6NiI10 K4Y6NiI14

Computed at

2024-09-14 00:46:46.466112

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: agm009059576).

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 agm009059576
data_agm009059576
_cell_length_a     11.40788
_cell_length_b     11.40788
_cell_length_c     9.71607
_cell_angle_alpha  86.07614
_cell_angle_beta   86.07614
_cell_angle_gamma  107.69623
_cell_volume       1196.48326
_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 0.70726 0.29274 0.50000 1.00000
  K2 K 0.29274 0.70726 0.50000 1.00000
  Y1 Y 0.99953 0.28980 0.07089 1.00000
  Y2 Y 0.00047 0.71020 0.92911 1.00000
  Y3 Y 0.71020 0.00047 0.92911 1.00000
  Y4 Y 0.28980 0.99953 0.07089 1.00000
  Y5 Y 0.32490 0.32490 0.94191 1.00000
  Y6 Y 0.67510 0.67510 0.05809 1.00000
  Y7 Y 0.05675 0.05675 0.82682 1.00000
  Y8 Y 0.94325 0.94325 0.17318 1.00000
  Y9 Y 0.20766 0.20766 0.31360 1.00000
  Y10 Y 0.79234 0.79234 0.68640 1.00000
  Ni1 Ni 0.14322 0.14322 0.06906 1.00000
  Ni2 Ni 0.85678 0.85678 0.93094 1.00000
  I1 I 0.05070 0.38452 0.35984 1.00000
  I2 I 0.94930 0.61548 0.64016 1.00000
  I3 I 0.61548 0.94930 0.64016 1.00000
  I4 I 0.38452 0.05070 0.35984 1.00000
  I5 I 0.81335 0.47099 0.08360 1.00000
  I6 I 0.18665 0.52901 0.91640 1.00000
  I7 I 0.52901 0.18665 0.91640 1.00000
  I8 I 0.47099 0.81335 0.08360 1.00000
  I9 I 0.43878 0.43878 0.20917 1.00000
  I10 I 0.56122 0.56122 0.79083 1.00000
  I11 I 0.10217 0.75556 0.22163 1.00000
  I12 I 0.89783 0.24444 0.77837 1.00000
  I13 I 0.24444 0.89783 0.77837 1.00000
  I14 I 0.75556 0.10217 0.22163 1.00000
  I15 I 0.72128 0.72128 0.36646 1.00000
  I16 I 0.27872 0.27872 0.63354 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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