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HEAS Data Platform · Materials Science Database

Mg6NbSi

Alexandria ALEX

Alex-ID: agm005252386 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6NbSi
Alex-ID
agm005252386
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
319.90
ų
Cell a
4.8381
Å
Cell b
6.1691
Å
Cell c
10.7179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6NbSi
Mg
12.00 · 75.0%
Nb
2.00 · 12.5%
Si
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2681
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-48.4422
eV
Raw total energy
-48.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3347
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_1497_spg38

Decomposition

Nb5Si3 Mg Mg2Si

Computed at

2024-10-06 01:50:02

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: agm005252386).

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 agm005252386
data_agm005252386
_cell_length_a     4.83813
_cell_length_b     6.16910
_cell_length_c     10.71788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.89566
_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 0.00000 0.25586 0.08402 1.00000
  Mg2 Mg 0.00000 0.74414 0.08402 1.00000
  Mg3 Mg 0.00000 0.50000 0.83095 1.00000
  Mg4 Mg 0.50000 0.24853 0.92164 1.00000
  Mg5 Mg 0.50000 0.75147 0.92164 1.00000
  Mg6 Mg 0.50000 0.50000 0.66911 1.00000
  Mg7 Mg 0.00000 0.75586 0.58402 1.00000
  Mg8 Mg 0.00000 0.24414 0.58402 1.00000
  Mg9 Mg 0.00000 0.00000 0.33095 1.00000
  Mg10 Mg 0.50000 0.74853 0.42164 1.00000
  Mg11 Mg 0.50000 0.25147 0.42164 1.00000
  Mg12 Mg 0.50000 0.00000 0.16911 1.00000
  Nb1 Nb 0.50000 0.50000 0.18218 1.00000
  Nb2 Nb 0.50000 0.00000 0.68218 1.00000
  Si1 Si 0.00000 0.50000 0.30642 1.00000
  Si2 Si 0.00000 0.00000 0.80642 1.00000
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