Navigation

HEAS Data Platform · Materials Science Database

Nb3B4Mo

Alexandria ALEX

Alex-ID: agm003550409 · Space group: Immm (#71)

Basic Information

Formula
Nb3B4Mo
Alex-ID
agm003550409
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
97.44
ų
Cell a
3.2439
Å
Cell b
4.8366
Å
Cell c
6.8590
Å
α angle
110.64
°
β angle
103.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3B4Mo
Nb
3.00 · 37.5%
B
4.00 · 50.0%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-71.2080
eV
Raw total energy
-71.2080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

NbB NbB2Mo

Computed at

2022-04-01 10:15:09.337477

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: agm003550409).

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 agm003550409
data_agm003550409
_cell_length_a     3.24388
_cell_length_b     4.83662
_cell_length_c     6.85896
_cell_angle_alpha  110.63534
_cell_angle_beta   103.67829
_cell_angle_gamma  90.00000
_cell_volume       97.44080
_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 0.50000 0.00000 1.00000
  Nb2 Nb 0.19461 0.19459 0.38921 1.00000
  Nb3 Nb 0.80539 0.80541 0.61079 1.00000
  B1 B 0.36898 0.54589 0.73795 1.00000
  B2 B 0.63102 0.45411 0.26205 1.00000
  B3 B 0.63115 0.80841 0.26231 1.00000
  B4 B 0.36885 0.19159 0.73769 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
Get direct link