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HEAS Data Platform · Materials Science Database

Mg6BiB

Alexandria ALEX

Alex-ID: agm005497830 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6BiB
Alex-ID
agm005497830
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
172.40
ų
Cell a
6.7020
Å
Cell b
6.7020
Å
Cell c
3.8789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6BiB
Mg
6.00 · 75.0%
Bi
1.00 · 12.5%
B
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
0.1834
eV/atom
Corrected total energy
-18.6589
eV
Raw total energy
-18.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2875
eV
DOS at Fermi level
2.7556
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_130_spg38

Decomposition

Mg Mg3Bi2 MgB2

Computed at

2023-03-18 08:43:49.133942

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: agm005497830).

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 agm005497830
data_agm005497830
_cell_length_a     6.70204
_cell_length_b     6.70204
_cell_length_c     3.87889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.31415
_cell_volume       172.39801
_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 0.11014 0.40598 0.50000 1.00000
  Mg2 Mg 0.59402 0.88986 0.50000 1.00000
  Mg3 Mg 0.28426 0.05128 0.00000 1.00000
  Mg4 Mg 0.94872 0.71574 0.00000 1.00000
  Mg5 Mg 0.37159 0.62841 0.00000 1.00000
  Mg6 Mg 0.85042 0.14958 0.00000 1.00000
  Bi1 Bi 0.61615 0.38385 0.50000 1.00000
  B1 B 0.22468 0.77532 0.50000 1.00000
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