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K2YNi(MoO4)4

Alexandria ALEX

Alex-ID: agm010262011 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2YNi(MoO4)4
Alex-ID
agm010262011
Elements
5
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.42
ų
Cell a
9.4668
Å
Cell b
9.4668
Å
Cell c
10.2755
Å
α angle
57.47
°
β angle
57.47
°
γ angle
36.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YNi(MoO4)4
K
2.00 · 8.3%
Y
1.00 · 4.2%
Ni
1.00 · 4.2%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-2.1934
eV/atom
Corrected total energy
-189.7491
eV
Raw total energy
-162.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
17.1274
Total magnetisation
0.8334
μB

Additional Information

Prototype ID

ABC2D4E16_4_spg12

Decomposition

K2Mo3O10 KY(MoO4)2 K2Ni2(MoO4)3 Y2(MoO4)3 KO12

Computed at

2024-07-24 23:56:28.299102

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: agm010262011).

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 agm010262011
data_agm010262011
_cell_length_a     9.46680
_cell_length_b     9.46680
_cell_length_c     10.27549
_cell_angle_alpha  57.47103
_cell_angle_beta   57.47103
_cell_angle_gamma  36.49134
_cell_volume       451.41824
_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 0.24526 0.24526 0.25387 1.00000
  K2 K 0.75474 0.75474 0.74613 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.13052 0.13052 0.69091 1.00000
  Mo2 Mo 0.62091 0.62091 0.22519 1.00000
  Mo3 Mo 0.86948 0.86948 0.30909 1.00000
  Mo4 Mo 0.37909 0.37909 0.77481 1.00000
  O1 O 0.24886 0.24886 0.56140 1.00000
  O2 O 0.73898 0.73898 0.12410 1.00000
  O3 O 0.75114 0.75114 0.43860 1.00000
  O4 O 0.26102 0.26102 0.87590 1.00000
  O5 O 0.34310 0.84620 0.81528 1.00000
  O6 O 0.83587 0.32452 0.34138 1.00000
  O7 O 0.84620 0.34310 0.81528 1.00000
  O8 O 0.32452 0.83587 0.34138 1.00000
  O9 O 0.08579 0.08579 0.57263 1.00000
  O10 O 0.59409 0.59409 0.07933 1.00000
  O11 O 0.65690 0.15380 0.18472 1.00000
  O12 O 0.16413 0.67548 0.65862 1.00000
  O13 O 0.15380 0.65690 0.18472 1.00000
  O14 O 0.67548 0.16413 0.65862 1.00000
  O15 O 0.91421 0.91421 0.42737 1.00000
  O16 O 0.40591 0.40591 0.92067 1.00000
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