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Mg5TlInHg2

Alexandria ALEX

Alex-ID: agm005176895 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Mg5TlInHg2
Alex-ID
agm005176895
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
444.57
ų
Cell a
7.2983
Å
Cell b
7.2983
Å
Cell c
9.8130
Å
α angle
111.83
°
β angle
111.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TlInHg2
Mg
10.00 · 55.6%
Tl
2.00 · 11.1%
In
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-27.9172
eV
Raw total energy
-27.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.3057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Mg5Hg3 Mg2Hg Mg4In3 Tl6In

Computed at

2023-01-16 04:54:49.437707

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: agm005176895).

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 agm005176895
data_agm005176895
_cell_length_a     7.29827
_cell_length_b     7.29827
_cell_length_c     9.81298
_cell_angle_alpha  111.83086
_cell_angle_beta   111.83086
_cell_angle_gamma  90.00000
_cell_volume       444.56812
_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 0.93263 0.43263 0.25432 1.00000
  Mg2 Mg 0.67831 0.17831 0.74568 1.00000
  Mg3 Mg 0.06737 0.56737 0.74568 1.00000
  Mg4 Mg 0.17831 0.06737 0.74568 1.00000
  Mg5 Mg 0.56737 0.67831 0.74568 1.00000
  Mg6 Mg 0.82169 0.93263 0.25432 1.00000
  Mg7 Mg 0.43263 0.32169 0.25432 1.00000
  Mg8 Mg 0.32169 0.82169 0.25432 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.13568 0.36432 0.00000 1.00000
  Hg2 Hg 0.63568 0.13568 1.00000 1.00000
  Hg3 Hg 0.36432 0.86432 0.00000 1.00000
  Hg4 Hg 0.86432 0.63568 0.00000 1.00000
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