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Mg6Bi2Sb

Alexandria ALEX

Alex-ID: agm003495370 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg6Bi2Sb
Alex-ID
agm003495370
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.14
ų
Cell a
7.3704
Å
Cell b
6.4763
Å
Cell c
10.2599
Å
α angle
90.00
°
β angle
98.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Bi2Sb
Mg
12.00 · 66.7%
Bi
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-45.2031
eV
Raw total energy
-45.2031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9080
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Mg3Bi2 Mg Mg3Sb2

Computed at

2022-02-28 14:13:25.982823

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: agm003495370).

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 agm003495370
data_agm003495370
_cell_length_a     7.37042
_cell_length_b     6.47630
_cell_length_c     10.25985
_cell_angle_alpha  90.00000
_cell_angle_beta   98.66674
_cell_angle_gamma  90.00000
_cell_volume       484.14130
_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 0.89546 0.00130 0.21696 1.00000
  Mg2 Mg 0.71195 0.73295 0.55660 1.00000
  Mg3 Mg 0.78931 0.76466 0.94367 1.00000
  Mg4 Mg 0.71069 0.26466 0.55633 1.00000
  Mg5 Mg 0.78805 0.23295 0.94340 1.00000
  Mg6 Mg 0.60454 0.50130 0.28304 1.00000
  Mg7 Mg 0.10454 0.99870 0.78304 1.00000
  Mg8 Mg 0.28805 0.26705 0.44340 1.00000
  Mg9 Mg 0.21069 0.23534 0.05633 1.00000
  Mg10 Mg 0.28931 0.73534 0.44367 1.00000
  Mg11 Mg 0.21195 0.76705 0.05660 1.00000
  Mg12 Mg 0.39546 0.49870 0.71696 1.00000
  Bi1 Bi 0.98971 0.49880 0.76688 1.00000
  Bi2 Bi 0.51029 0.99880 0.73312 1.00000
  Bi3 Bi 0.48971 0.00120 0.26688 1.00000
  Bi4 Bi 0.01029 0.50120 0.23312 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
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