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Nb6AlMo

Alexandria ALEX

Alex-ID: agm005806827 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nb6AlMo
Alex-ID
agm005806827
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.29
ų
Cell a
4.6647
Å
Cell b
4.6647
Å
Cell c
7.2829
Å
α angle
71.32
°
β angle
71.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6AlMo
Nb
6.00 · 75.0%
Al
1.00 · 12.5%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-75.6413
eV
Raw total energy
-75.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Nb2Mo Nb8Mo Nb2Al

Computed at

2023-07-24 15:57:24.567757

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: agm005806827).

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 agm005806827
data_agm005806827
_cell_length_a     4.66474
_cell_length_b     4.66474
_cell_length_c     7.28293
_cell_angle_alpha  71.32184
_cell_angle_beta   71.32199
_cell_angle_gamma  90.00000
_cell_volume       141.28987
_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 0.74720 0.74720 0.50560 1.00000
  Nb2 Nb 0.62419 0.12420 0.75161 1.00000
  Nb3 Nb 0.12419 0.62419 0.75161 1.00000
  Nb4 Nb 0.37581 0.87580 0.24839 1.00000
  Nb5 Nb 0.25280 0.25280 0.49440 1.00000
  Nb6 Nb 0.87581 0.37581 0.24839 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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