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Nb5Mo3

Alexandria ALEX

Alex-ID: agm009293335 · Space group: Immm (#71)

Basic Information

Formula
Nb5Mo3
Alex-ID
agm009293335
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.40
ų
Cell a
7.2645
Å
Cell b
7.2645
Å
Cell c
7.2645
Å
α angle
142.89
°
β angle
143.30
°
γ angle
53.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Mo3
Nb
5.00 · 62.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-83.5578
eV
Raw total energy
-83.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Nb5Mo3

Computed at

2024-04-22 18:35:16.502577

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: agm009293335).

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 agm009293335
data_agm009293335
_cell_length_a     7.26452
_cell_length_b     7.26452
_cell_length_c     7.26452
_cell_angle_alpha  142.88658
_cell_angle_beta   143.29624
_cell_angle_gamma  53.18888
_cell_volume       137.39772
_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 0.87777 0.37777 0.50000 1.00000
  Nb2 Nb 0.12223 0.62223 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.75064 0.75064 0.00000 1.00000
  Nb5 Nb 0.24936 0.24936 0.00000 1.00000
  Mo1 Mo 0.37557 0.87557 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.62443 0.12443 0.50000 1.00000
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