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Mg(Hg3Bi4)2

Alexandria ALEX

Alex-ID: agm072643536 · Space group: P1 (#1)

Basic Information

Formula
Mg(Hg3Bi4)2
Alex-ID
agm072643536
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
484.11
ų
Cell a
8.1750
Å
Cell b
9.4508
Å
Cell c
6.4181
Å
α angle
93.77
°
β angle
100.74
°
γ angle
84.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Hg3Bi4)2
Mg
1.00 · 6.7%
Hg
6.00 · 40.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
0.0802
eV/atom
Corrected total energy
-33.6053
eV
Raw total energy
-33.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
5.6813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_755_spg1

Decomposition

MgHg Bi Hg

Computed at

2024-10-06 22:21:31.023632

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: agm072643536).

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 agm072643536
data_agm072643536
_cell_length_a     8.17502
_cell_length_b     9.45084
_cell_length_c     6.41811
_cell_angle_alpha  93.76774
_cell_angle_beta   100.73704
_cell_angle_gamma  84.16391
_cell_volume       484.10644
_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 0.90231 0.09254 0.19098 1.00000
  Hg1 Hg 0.67470 0.52240 0.69982 1.00000
  Hg2 Hg 0.35658 0.38593 0.73495 1.00000
  Hg3 Hg 0.58424 0.26128 0.15462 1.00000
  Hg4 Hg 0.38100 0.53134 0.29105 1.00000
  Hg5 Hg 0.76264 0.55419 0.25420 1.00000
  Hg6 Hg 0.38713 0.76100 0.80070 1.00000
  Bi1 Bi 0.84987 0.18797 0.69173 1.00000
  Bi2 Bi 0.10102 0.78113 0.28837 1.00000
  Bi3 Bi 0.66741 0.87559 0.27134 1.00000
  Bi4 Bi 0.72889 0.88175 0.76471 1.00000
  Bi5 Bi 0.03946 0.37456 0.08177 1.00000
  Bi6 Bi 0.22617 0.08656 0.71935 1.00000
  Bi7 Bi 0.29241 0.04821 0.23750 1.00000
  Bi8 Bi 0.04618 0.65555 0.81892 1.00000
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