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Mg6BSb

Alexandria ALEX

Alex-ID: agm005498015 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6BSb
Alex-ID
agm005498015
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.72
ų
Cell a
6.5085
Å
Cell b
6.5085
Å
Cell c
3.9498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6BSb
Mg
6.00 · 75.0%
B
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2962
eV/atom
Formation energy
0.1545
eV/atom
Corrected total energy
-19.1317
eV
Raw total energy
-19.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
2.1794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_130_spg38

Decomposition

MgB2 Mg Mg3Sb2

Computed at

2023-03-18 08:45:09.293273

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: agm005498015).

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 agm005498015
data_agm005498015
_cell_length_a     6.50851
_cell_length_b     6.50851
_cell_length_c     3.94976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.92563
_cell_volume       165.71606
_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 0.11312 0.40083 0.50000 1.00000
  Mg2 Mg 0.59917 0.88688 0.50000 1.00000
  Mg3 Mg 0.28940 0.05736 0.00000 1.00000
  Mg4 Mg 0.94264 0.71060 0.00000 1.00000
  Mg5 Mg 0.38028 0.61972 0.00000 1.00000
  Mg6 Mg 0.83812 0.16188 0.00000 1.00000
  B1 B 0.22320 0.77680 0.50000 1.00000
  Sb1 Sb 0.61407 0.38593 0.50000 1.00000
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