Navigation

HEAS Data Platform · Materials Science Database

Mg8NbBi6

Alexandria ALEX

Alex-ID: agm072859352 · Space group: R-3 (#148)

Basic Information

Formula
Mg8NbBi6
Alex-ID
agm072859352
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
427.94
ų
Cell a
8.3101
Å
Cell b
8.6170
Å
Cell c
8.3111
Å
α angle
61.14
°
β angle
59.98
°
γ angle
61.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8NbBi6
Mg
8.00 · 53.3%
Nb
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.0738
eV/atom
Corrected total energy
-47.2199
eV
Raw total energy
-47.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.8738
Total magnetisation
2.5633
μB

Additional Information

Prototype ID

AB6C8_136_spg148

Decomposition

NbBi Nb Mg3Bi2

Computed at

2024-10-06 20:51:20.665745

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: agm072859352).

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 agm072859352
data_agm072859352
_cell_length_a     8.31012
_cell_length_b     8.61697
_cell_length_c     8.31112
_cell_angle_alpha  61.14364
_cell_angle_beta   59.98375
_cell_angle_gamma  61.15710
_cell_volume       427.94456
_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 0.39919 0.86119 0.69657 1.00000
  Mg2 Mg 0.60099 0.13869 0.30334 1.00000
  Mg3 Mg 0.30362 0.13869 0.95655 1.00000
  Mg4 Mg 0.17561 0.47267 0.17563 1.00000
  Mg5 Mg 0.95653 0.13895 0.60095 1.00000
  Mg6 Mg 0.69641 0.86132 0.04354 1.00000
  Mg7 Mg 0.82471 0.52729 0.82437 1.00000
  Mg8 Mg 0.04355 0.86108 0.39889 1.00000
  Nb1 Nb 0.00005 0.00004 0.99991 1.00000
  Bi1 Bi 0.09730 0.71534 0.77906 1.00000
  Bi2 Bi 0.22094 0.28492 0.59123 1.00000
  Bi3 Bi 0.40878 0.71490 0.09728 1.00000
  Bi4 Bi 0.90272 0.28476 0.22086 1.00000
  Bi5 Bi 0.77924 0.71490 0.40877 1.00000
  Bi6 Bi 0.59133 0.28512 0.90262 1.00000
Get direct link