Navigation

HEAS Data Platform · Materials Science Database

NbMo3

Alexandria ALEX

Alex-ID: agm010191802 · Space group: Cmcm (#63)

Basic Information

Formula
NbMo3
Alex-ID
agm010191802
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
130.74
ų
Cell a
5.5417
Å
Cell b
5.5417
Å
Cell c
4.5174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbMo3
Nb
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-86.0108
eV
Raw total energy
-86.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1034_spg63

Decomposition

NbMo3

Computed at

2024-03-07 05:28:42.580614

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: agm010191802).

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 agm010191802
data_agm010191802
_cell_length_a     5.54169
_cell_length_b     5.54169
_cell_length_c     4.51741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.53668
_cell_volume       130.74392
_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 0.62512 0.37488 0.25000 1.00000
  Nb2 Nb 0.37488 0.62512 0.75000 1.00000
  Mo1 Mo 0.37259 0.12260 0.75000 1.00000
  Mo2 Mo 0.87511 0.12489 0.75000 1.00000
  Mo3 Mo 0.12260 0.37259 0.25000 1.00000
  Mo4 Mo 0.87740 0.62741 0.75000 1.00000
  Mo5 Mo 0.12489 0.87511 0.25000 1.00000
  Mo6 Mo 0.62741 0.87740 0.25000 1.00000
Get direct link