Mo(NO2)2

Alexandria ALEX

Alex-ID: agm005234653 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mo(NO2)2

Alex-ID

agm005234653

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

433.21

Å³

Cell a

11.1502

Cell b

5.0505

Cell c

8.7045

α angle

62.10

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mo(NO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2556

eV/atom

Formation energy

-1.0824

eV/atom

Corrected total energy

-216.5824

Raw total energy

-191.2218

Electronic Structure

Indirect band gap

2.4200

Direct band gap

2.4248

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2457_spg14

Decomposition

N2O MoO3

Computed at

2023-05-12 01:10:11.233447

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: agm005234653).

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 agm005234653
data_agm005234653
_cell_length_a     11.15023
_cell_length_b     5.05051
_cell_length_c     8.70448
_cell_angle_alpha  62.09886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.20603
_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
  Mo1 Mo 0.62554 0.63008 0.48407 1.00000
  Mo2 Mo 0.37446 0.36992 0.51593 1.00000
  Mo3 Mo 0.12554 0.36992 0.01593 1.00000
  Mo4 Mo 0.87446 0.63008 0.98407 1.00000
  N1 N 0.35014 0.58807 0.09812 1.00000
  N2 N 0.64986 0.41193 0.90188 1.00000
  N3 N 0.85014 0.41193 0.40188 1.00000
  N4 N 0.14986 0.58807 0.59812 1.00000
  N5 N 0.80146 0.56001 0.25620 1.00000
  N6 N 0.19854 0.43999 0.74380 1.00000
  N7 N 0.30146 0.43999 0.24380 1.00000
  N8 N 0.69854 0.56001 0.75620 1.00000
  O1 O 0.69900 0.70088 0.25105 1.00000
  O2 O 0.30100 0.29912 0.74895 1.00000
  O3 O 0.19900 0.29912 0.24895 1.00000
  O4 O 0.80100 0.70088 0.75105 1.00000
  O5 O 0.48507 0.64770 0.34537 1.00000
  O6 O 0.51493 0.35230 0.65463 1.00000
  O7 O 0.98507 0.35230 0.15463 1.00000
  O8 O 0.01493 0.64770 0.84537 1.00000
  O9 O 0.62918 0.99344 0.44862 1.00000
  O10 O 0.37082 0.00656 0.55138 1.00000
  O11 O 0.12918 0.00656 0.05138 1.00000
  O12 O 0.87082 0.99344 0.94862 1.00000
  O13 O 0.78548 0.42179 0.52953 1.00000
  O14 O 0.21452 0.57821 0.47047 1.00000
  O15 O 0.28548 0.57821 0.97047 1.00000
  O16 O 0.71452 0.42179 0.02953 1.00000

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