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Mg7Tl2HgBi2

Alexandria ALEX

Alex-ID: agm004593665 · Space group: Cmmm (#65)

Basic Information

Formula
Mg7Tl2HgBi2
Alex-ID
agm004593665
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
311.64
ų
Cell a
4.8312
Å
Cell b
4.8312
Å
Cell c
14.9265
Å
α angle
71.56
°
β angle
71.56
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7Tl2HgBi2
Mg
7.00 · 58.3%
Tl
2.00 · 16.7%
Hg
1.00 · 8.3%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-24.5372
eV
Raw total energy
-24.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
5.1642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_155_spg65

Decomposition

Mg2Tl MgTlBi Mg2Hg Mg3Bi2

Computed at

2022-06-25 14:09:49.389382

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: agm004593665).

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 agm004593665
data_agm004593665
_cell_length_a     4.83122
_cell_length_b     4.83122
_cell_length_c     14.92646
_cell_angle_alpha  71.56414
_cell_angle_beta   71.56414
_cell_angle_gamma  89.95530
_cell_volume       311.63923
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25828 0.25828 0.49986 1.00000
  Mg3 Mg 0.74172 0.74172 0.50014 1.00000
  Mg4 Mg 0.85784 0.35501 0.14500 1.00000
  Mg5 Mg 0.35501 0.85784 0.14500 1.00000
  Mg6 Mg 0.64499 0.14216 0.85500 1.00000
  Mg7 Mg 0.14216 0.64499 0.85500 1.00000
  Tl1 Tl 0.81131 0.81131 0.68884 1.00000
  Tl2 Tl 0.18869 0.18869 0.31116 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.69797 0.69797 0.30094 1.00000
  Bi2 Bi 0.30203 0.30203 0.69906 1.00000
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