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Nb2Mo3

Alexandria ALEX

Alex-ID: agm033118600 · Space group: Cmcm (#63)

Basic Information

Formula
Nb2Mo3
Alex-ID
agm033118600
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.99
ų
Cell a
11.5638
Å
Cell b
11.5638
Å
Cell c
4.5282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Mo3
Nb
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.1217
eV/atom
Corrected total energy
-106.4829
eV
Raw total energy
-106.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
7.6543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_511_spg11

Decomposition

NbMo2 NbMo

Computed at

2024-11-02 03:07:39.629222

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: agm033118600).

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 agm033118600
data_agm033118600
_cell_length_a     11.56382
_cell_length_b     11.56382
_cell_length_c     4.52822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.99159
_cell_volume       166.98976
_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 0.65061 0.34939 0.25000 1.00000
  Nb2 Nb 0.34939 0.65061 0.75000 1.00000
  Nb3 Nb 0.44979 0.55021 0.25000 1.00000
  Nb4 Nb 0.55021 0.44979 0.75000 1.00000
  Mo1 Mo 0.05091 0.94909 0.25000 1.00000
  Mo2 Mo 0.94909 0.05091 0.75000 1.00000
  Mo3 Mo 0.25206 0.74794 0.25000 1.00000
  Mo4 Mo 0.74794 0.25206 0.75000 1.00000
  Mo5 Mo 0.84658 0.15342 0.25000 1.00000
  Mo6 Mo 0.15342 0.84658 0.75000 1.00000
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