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MgTlHg14

Alexandria ALEX

Alex-ID: agm005753299 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
MgTlHg14
Alex-ID
agm005753299
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
427.43
ų
Cell a
7.3666
Å
Cell b
6.6407
Å
Cell c
10.5006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlHg14
Mg
1.00 · 6.3%
Tl
1.00 · 6.3%
Hg
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-8.3393
eV
Raw total energy
-8.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

Tl4Hg3 Hg MgHg

Computed at

2023-07-18 23:56:15.050671

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: agm005753299).

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 agm005753299
data_agm005753299
_cell_length_a     7.36665
_cell_length_b     6.64073
_cell_length_c     10.50062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.68706
_cell_volume       427.43022
_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 0.68896 0.37791 0.50000 1.00000
  Tl1 Tl 0.15724 0.31447 0.50000 1.00000
  Hg1 Hg 0.12119 0.24238 0.00000 1.00000
  Hg2 Hg 0.59641 0.19282 0.00000 1.00000
  Hg3 Hg 0.63742 0.83706 0.50000 1.00000
  Hg4 Hg 0.64483 0.72518 0.00000 1.00000
  Hg5 Hg 0.19964 0.83706 0.50000 1.00000
  Hg6 Hg 0.08035 0.72518 0.00000 1.00000
  Hg7 Hg 0.83362 0.22029 0.74426 1.00000
  Hg8 Hg 0.83362 0.22029 0.25574 1.00000
  Hg9 Hg 0.38667 0.22029 0.74426 1.00000
  Hg10 Hg 0.38667 0.22029 0.25574 1.00000
  Hg11 Hg 0.34324 0.68649 0.77122 1.00000
  Hg12 Hg 0.34324 0.68649 0.22878 1.00000
  Hg13 Hg 0.87344 0.74688 0.72870 1.00000
  Hg14 Hg 0.87344 0.74688 0.27130 1.00000
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