Ni4Mo4O19

Alexandria ALEX

Alex-ID: agm005285105 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ni4Mo4O19

Alex-ID

agm005285105

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

425.35

Å³

Cell a

6.9102

Cell b

6.9633

Cell c

9.3766

α angle

76.68

β angle

83.70

γ angle

76.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni4Mo4O19

4.00 · 14.8%

19.00 · 70.4%

Energy & Stability

Energy above hull

0.0790

eV/atom

Formation energy

-1.4836

eV/atom

Corrected total energy

-200.7241

Raw total energy

-164.6006

Electronic Structure

Indirect band gap

0.3394

Direct band gap

0.3444

DOS at Fermi level

2.2585

Total magnetisation

10.0710

μB

Additional Information

Prototype ID

A4B4C19_3_spg1

Decomposition

NiMoO4 NiO8 MoO3

Computed at

2023-05-11 19:46:05.807106

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: agm005285105).

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 agm005285105
data_agm005285105
_cell_length_a     6.91021
_cell_length_b     6.96334
_cell_length_c     9.37660
_cell_angle_alpha  76.67729
_cell_angle_beta   83.70021
_cell_angle_gamma  76.02806
_cell_volume       425.35342
_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
  Ni1 Ni 0.13521 0.66562 0.70228 1.00000
  Ni2 Ni 0.84914 0.35671 0.30320 1.00000
  Ni3 Ni 0.19004 0.84280 0.97088 1.00000
  Ni4 Ni 0.80501 0.17710 0.02902 1.00000
  Mo1 Mo 0.00968 0.20483 0.68400 1.00000
  Mo2 Mo 0.99343 0.81248 0.31775 1.00000
  Mo3 Mo 0.24746 0.30905 0.05181 1.00000
  Mo4 Mo 0.74561 0.71370 0.94986 1.00000
  O1 O 0.12594 0.14281 0.98653 1.00000
  O2 O 0.87187 0.87712 0.01468 1.00000
  O3 O 0.20325 0.56047 0.92751 1.00000
  O4 O 0.79488 0.45924 0.07004 1.00000
  O5 O 0.16269 0.38177 0.67509 1.00000
  O6 O 0.83785 0.63745 0.32951 1.00000
  O7 O 0.45546 0.62841 0.63126 1.00000
  O8 O 0.58330 0.36090 0.33153 1.00000
  O9 O 0.79609 0.25893 0.80614 1.00000
  O10 O 0.20461 0.75770 0.19419 1.00000
  O11 O 0.14663 0.93868 0.74788 1.00000
  O12 O 0.85416 0.07742 0.25139 1.00000
  O13 O 0.92202 0.23147 0.50829 1.00000
  O14 O 0.08331 0.78729 0.49229 1.00000
  O15 O 0.50628 0.20560 0.06148 1.00000
  O16 O 0.48724 0.81725 0.94453 1.00000
  O17 O 0.14331 0.32552 0.23142 1.00000
  O18 O 0.83944 0.70017 0.76820 1.00000
  O19 O 0.51408 0.77449 0.55325 1.00000

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