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Nb6Mo5Os

Alexandria ALEX

Alex-ID: agm006113130 · Space group: Immm (#71)

Basic Information

Formula
Nb6Mo5Os
Alex-ID
agm006113130
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.26
ų
Cell a
4.5593
Å
Cell b
6.4401
Å
Cell c
7.9088
Å
α angle
114.03
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Mo5Os
Nb
6.00 · 50.0%
Os
1.00 · 8.3%
Mo
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-128.1225
eV
Raw total energy
-128.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Nb6Mo5Os

Computed at

2023-09-02 01:51:10.731210

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: agm006113130).

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 agm006113130
data_agm006113130
_cell_length_a     4.55926
_cell_length_b     6.44013
_cell_length_c     7.90883
_cell_angle_alpha  114.02580
_cell_angle_beta   106.75248
_cell_angle_gamma  90.00011
_cell_volume       201.26311
_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 0.83368 0.58365 0.66736 1.00000
  Nb2 Nb 0.83368 0.08371 0.66736 1.00000
  Nb3 Nb 0.50001 0.74975 1.00000 1.00000
  Nb4 Nb 0.49999 0.25025 0.00000 1.00000
  Nb5 Nb 0.16632 0.91629 0.33264 1.00000
  Nb6 Nb 0.16632 0.41635 0.33264 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66527 0.16527 0.33054 1.00000
  Mo2 Mo 0.33300 0.33300 0.66600 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.66700 0.66700 0.33400 1.00000
  Mo5 Mo 0.33473 0.83473 0.66946 1.00000
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