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MgInHg2Bi

Alexandria ALEX

Alex-ID: agm005010578 · Space group: P2_1/m (#11)

Basic Information

Formula
MgInHg2Bi
Alex-ID
agm005010578
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
269.95
ų
Cell a
4.7914
Å
Cell b
8.8691
Å
Cell c
6.6748
Å
α angle
107.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInHg2Bi
Mg
2.00 · 20.0%
In
2.00 · 20.0%
Hg
4.00 · 40.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-18.0956
eV
Raw total energy
-18.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
3.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Bi Hg In MgHg

Computed at

2022-07-04 14:11:07.257259

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: agm005010578).

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 agm005010578
data_agm005010578
_cell_length_a     4.79143
_cell_length_b     8.86914
_cell_length_c     6.67480
_cell_angle_alpha  107.87797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.95448
_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 0.25000 0.71136 0.81827 1.00000
  Mg2 Mg 0.75000 0.28864 0.18173 1.00000
  In1 In 0.25000 0.83856 0.39423 1.00000
  In2 In 0.75000 0.16144 0.60577 1.00000
  Hg1 Hg 0.75000 0.64921 0.48722 1.00000
  Hg2 Hg 0.25000 0.35079 0.51278 1.00000
  Hg3 Hg 0.75000 0.52545 0.87991 1.00000
  Hg4 Hg 0.25000 0.47455 0.12009 1.00000
  Bi1 Bi 0.25000 0.07849 0.86691 1.00000
  Bi2 Bi 0.75000 0.92151 0.13309 1.00000
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