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Mg2Tl2Hg7

Alexandria ALEX

Alex-ID: agm008137201 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Mg2Tl2Hg7
Alex-ID
agm008137201
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
287.70
ų
Cell a
9.0510
Å
Cell b
9.0510
Å
Cell c
9.0510
Å
α angle
153.15
°
β angle
119.86
°
γ angle
67.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl2Hg7
Mg
2.00 · 18.2%
Tl
2.00 · 18.2%
Hg
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.0140
eV/atom
Corrected total energy
-10.6019
eV
Raw total energy
-10.6019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
4.0709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Tl4Hg3 Hg MgHg

Computed at

2024-03-17 09:35:45.096526

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: agm008137201).

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 agm008137201
data_agm008137201
_cell_length_a     9.05100
_cell_length_b     9.05100
_cell_length_c     9.05100
_cell_angle_alpha  153.14577
_cell_angle_beta   119.85559
_cell_angle_gamma  67.04710
_cell_volume       287.69509
_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 0.19558 0.80950 0.38608 1.00000
  Mg2 Mg 0.57657 0.19050 0.38608 1.00000
  Tl1 Tl 0.86524 0.50000 0.36524 1.00000
  Tl2 Tl 0.17946 0.00000 0.17946 1.00000
  Hg1 Hg 0.76469 0.65491 0.10978 1.00000
  Hg2 Hg 0.32102 0.66821 0.65281 1.00000
  Hg3 Hg 0.53370 0.00000 0.53370 1.00000
  Hg4 Hg 0.72128 0.83608 0.88520 1.00000
  Hg5 Hg 0.04912 0.16392 0.88520 1.00000
  Hg6 Hg 0.45487 0.34509 0.10978 1.00000
  Hg7 Hg 0.98460 0.33179 0.65281 1.00000
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