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Mg3HgBi3

Alexandria ALEX

Alex-ID: agm005402300 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Mg3HgBi3
Alex-ID
agm005402300
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
559.22
ų
Cell a
8.2387
Å
Cell b
8.2387
Å
Cell c
8.2387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3HgBi3
Mg
6.00 · 42.9%
Bi
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3683
eV/atom
Formation energy
0.2157
eV/atom
Corrected total energy
-30.5553
eV
Raw total energy
-30.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3568
Total magnetisation
3.1813
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

MgHg Bi Mg3Bi2

Computed at

2022-10-05 01:12:09

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: agm005402300).

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 agm005402300
data_agm005402300
_cell_length_a     8.23873
_cell_length_b     8.23873
_cell_length_c     8.23873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.21666
_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 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.75000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.75000 1.00000
  Mg4 Mg 0.75000 0.50000 0.00000 1.00000
  Mg5 Mg 0.50000 0.00000 0.25000 1.00000
  Mg6 Mg 0.25000 0.50000 0.00000 1.00000
  Bi1 Bi 0.25000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.25000 1.00000
  Bi3 Bi 0.50000 0.75000 0.00000 1.00000
  Bi4 Bi 0.75000 0.00000 0.50000 1.00000
  Bi5 Bi 0.00000 0.50000 0.75000 1.00000
  Bi6 Bi 0.50000 0.25000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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