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Nb6MoOs

Alexandria ALEX

Alex-ID: agm069735019 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb6MoOs
Alex-ID
agm069735019
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.46
ų
Cell a
7.3398
Å
Cell b
7.3398
Å
Cell c
7.3398
Å
α angle
143.59
°
β angle
143.59
°
γ angle
52.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6MoOs
Nb
6.00 · 75.0%
Mo
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-83.8934
eV
Raw total energy
-83.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.6081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_112_spg2

Decomposition

Nb5Os Nb3Mo2 Nb4Os

Computed at

2025-07-01 06:08:16

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: agm069735019).

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 agm069735019
data_agm069735019
_cell_length_a     7.33975
_cell_length_b     7.33975
_cell_length_c     7.33975
_cell_angle_alpha  143.59431
_cell_angle_beta   143.59431
_cell_angle_gamma  52.43437
_cell_volume       138.46183
_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
  Nb1 Nb 0.25080 0.25080 0.00000 1.00000
  Nb2 Nb 0.87884 0.37884 0.50000 1.00000
  Nb3 Nb 0.37884 0.87884 0.50000 1.00000
  Nb4 Nb 0.12116 0.62116 0.50000 1.00000
  Nb5 Nb 0.74920 0.74920 0.00000 1.00000
  Nb6 Nb 0.62116 0.12116 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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