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NbMo2O

Alexandria ALEX

Alex-ID: agm002869989 · Space group: I-42d (#122)

Basic Information

Formula
NbMo2O
Alex-ID
agm002869989
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
119.75
ų
Cell a
7.2280
Å
Cell b
7.2280
Å
Cell c
5.6014
Å
α angle
49.82
°
β angle
49.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbMo2O
Mo
4.00 · 50.0%
Nb
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5044
eV/atom
Formation energy
0.3484
eV/atom
Corrected total energy
-70.5935
eV
Raw total energy
-55.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.6898
Total magnetisation
1.9160
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

NbMo6 NbO2 NbO

Computed at

2017-01-01 23:22:20

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: agm002869989).

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 agm002869989
data_agm002869989
_cell_length_a     7.22799
_cell_length_b     7.22799
_cell_length_c     5.60137
_cell_angle_alpha  49.81948
_cell_angle_beta   49.81948
_cell_angle_gamma  90.00000
_cell_volume       119.74520
_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 0.51462 0.12500 0.25000 1.00000
  Mo2 Mo 0.23538 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.48538 0.75000 1.00000
  Mo4 Mo 0.87500 0.76462 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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