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K2Hf2Ni(MoO4)6

Alexandria ALEX

Alex-ID: agm010797628 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Hf2Ni(MoO4)6
Alex-ID
agm010797628
Elements
5
Sites
35
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
679.46
ų
Cell a
9.0514
Å
Cell b
9.0514
Å
Cell c
8.8772
Å
α angle
78.57
°
β angle
78.57
°
γ angle
100.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf2Ni(MoO4)6
K
2.00 · 5.7%
Hf
2.00 · 5.7%
Ni
1.00 · 2.9%
Mo
6.00 · 17.1%
O
24.00 · 68.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.3919
eV/atom
Corrected total energy
-295.5944
eV
Raw total energy
-255.3894
eV

Electronic Structure

Indirect band gap
3.4970
eV
Direct band gap
3.5170
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0710
μB

Additional Information

Prototype ID

AB2C2D6E24_2_spg2

Decomposition

K2HfNi(MoO4)4 Hf(MoO4)2

Computed at

2024-10-25 11:09:24.300314

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: agm010797628).

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 agm010797628
data_agm010797628
_cell_length_a     9.05145
_cell_length_b     9.05145
_cell_length_c     8.87722
_cell_angle_alpha  78.57238
_cell_angle_beta   78.57238
_cell_angle_gamma  100.65637
_cell_volume       679.46076
_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 0.30493 0.30493 0.54081 1.00000
  K2 K 0.69507 0.69507 0.45919 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.85532 0.28945 0.70065 1.00000
  Mo2 Mo 0.28768 0.28768 0.14069 1.00000
  Mo3 Mo 0.28945 0.85532 0.70065 1.00000
  Mo4 Mo 0.14468 0.71055 0.29935 1.00000
  Mo5 Mo 0.71232 0.71232 0.85931 1.00000
  Mo6 Mo 0.71055 0.14468 0.29935 1.00000
  O1 O 0.95683 0.38408 0.82781 1.00000
  O2 O 0.39606 0.18147 0.02155 1.00000
  O3 O 0.18723 0.97832 0.60067 1.00000
  O4 O 0.04317 0.61592 0.17219 1.00000
  O5 O 0.60394 0.81853 0.97845 1.00000
  O6 O 0.81277 0.02168 0.39933 1.00000
  O7 O 0.97832 0.18723 0.60067 1.00000
  O8 O 0.18147 0.39606 0.02155 1.00000
  O9 O 0.38408 0.95683 0.82781 1.00000
  O10 O 0.02168 0.81277 0.39933 1.00000
  O11 O 0.81853 0.60394 0.97845 1.00000
  O12 O 0.61592 0.04317 0.17219 1.00000
  O13 O 0.80794 0.42803 0.56325 1.00000
  O14 O 0.41313 0.41313 0.21060 1.00000
  O15 O 0.42803 0.80794 0.56325 1.00000
  O16 O 0.19206 0.57197 0.43675 1.00000
  O17 O 0.58687 0.58687 0.78940 1.00000
  O18 O 0.57197 0.19206 0.43675 1.00000
  O19 O 0.67928 0.15199 0.82412 1.00000
  O20 O 0.15594 0.15594 0.30913 1.00000
  O21 O 0.15199 0.67928 0.82412 1.00000
  O22 O 0.32072 0.84801 0.17588 1.00000
  O23 O 0.84406 0.84406 0.69087 1.00000
  O24 O 0.84801 0.32072 0.17588 1.00000
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