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Nb3Mo4

Alexandria ALEX

Alex-ID: agm009986220 · Space group: R-3m (#166)

Basic Information

Formula
Nb3Mo4
Alex-ID
agm009986220
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.19
ų
Cell a
7.0451
Å
Cell b
7.0451
Å
Cell c
7.0451
Å
α angle
37.68
°
β angle
37.68
°
γ angle
37.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Mo4
Nb
3.00 · 42.9%
Mo
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-74.1950
eV
Raw total energy
-74.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_384_spg12

Decomposition

NbMo2 NbMo

Computed at

2024-03-31 06:08:11

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: agm009986220).

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 agm009986220
data_agm009986220
_cell_length_a     7.04505
_cell_length_b     7.04505
_cell_length_c     7.04505
_cell_angle_alpha  37.67760
_cell_angle_beta   37.67760
_cell_angle_gamma  37.67760
_cell_volume       117.19066
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.14338 0.14338 0.14338 1.00000
  Nb3 Nb 0.85662 0.85662 0.85662 1.00000
  Mo1 Mo 0.28577 0.28577 0.28577 1.00000
  Mo2 Mo 0.71423 0.71423 0.71423 1.00000
  Mo3 Mo 0.42710 0.42710 0.42710 1.00000
  Mo4 Mo 0.57290 0.57290 0.57290 1.00000
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