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HEAS Data Platform · Materials Science Database

Mg6NbAl

Alexandria ALEX

Alex-ID: agm005272918 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6NbAl
Alex-ID
agm005272918
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
164.38
ų
Cell a
6.2571
Å
Cell b
6.2571
Å
Cell c
4.8647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6NbAl
Mg
6.00 · 75.0%
Nb
1.00 · 12.5%
Al
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-22.5698
eV
Raw total energy
-22.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
5.2688
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Nb2Al NbAl3 Mg

Computed at

2023-05-07 06:48:33.134954

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: agm005272918).

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 agm005272918
data_agm005272918
_cell_length_a     6.25708
_cell_length_b     6.25708
_cell_length_c     4.86468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.33767
_cell_volume       164.37672
_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
  Mg1 Mg 0.17267 0.34138 0.00000 1.00000
  Mg2 Mg 0.65862 0.82733 0.00000 1.00000
  Mg3 Mg 0.66821 0.33179 0.00000 1.00000
  Mg4 Mg 0.32737 0.16644 0.50000 1.00000
  Mg5 Mg 0.83356 0.67263 0.50000 1.00000
  Mg6 Mg 0.83240 0.16760 0.50000 1.00000
  Nb1 Nb 0.32379 0.67621 0.50000 1.00000
  Al1 Al 0.18341 0.81659 0.00000 1.00000
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