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Mg(TlHg2)3

Alexandria ALEX

Alex-ID: agm006026948 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Mg(TlHg2)3
Alex-ID
agm006026948
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
556.02
ų
Cell a
4.4482
Å
Cell b
10.9260
Å
Cell c
13.3971
Å
α angle
121.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TlHg2)3
Mg
2.00 · 10.0%
Tl
6.00 · 30.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-21.6987
eV
Raw total energy
-21.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1346_spg11

Decomposition

Tl4Hg3 Hg MgHg

Computed at

2023-09-17 16:39:30

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: agm006026948).

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 agm006026948
data_agm006026948
_cell_length_a     4.44822
_cell_length_b     10.92602
_cell_length_c     13.39709
_cell_angle_alpha  121.35638
_cell_angle_beta   89.99893
_cell_angle_gamma  89.99858
_cell_volume       556.01924
_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 0.74999 0.71244 0.65799 1.00000
  Mg2 Mg 0.25001 0.28756 0.34201 1.00000
  Tl1 Tl 0.75005 0.81841 0.36923 1.00000
  Tl2 Tl 0.24995 0.18159 0.63077 1.00000
  Tl3 Tl 0.74998 0.51750 0.79977 1.00000
  Tl4 Tl 0.25002 0.48250 0.20023 1.00000
  Tl5 Tl 0.75003 0.21029 0.93478 1.00000
  Tl6 Tl 0.24997 0.78971 0.06522 1.00000
  Hg1 Hg 0.74999 0.59853 0.09362 1.00000
  Hg2 Hg 0.25001 0.40147 0.90638 1.00000
  Hg3 Hg 0.75005 0.07850 0.20545 1.00000
  Hg4 Hg 0.24995 0.92150 0.79455 1.00000
  Hg5 Hg 0.74994 0.98957 0.65318 1.00000
  Hg6 Hg 0.25006 0.01043 0.34682 1.00000
  Hg7 Hg 0.75000 0.27291 0.49818 1.00000
  Hg8 Hg 0.25000 0.72709 0.50182 1.00000
  Hg9 Hg 0.75001 0.48987 0.38310 1.00000
  Hg10 Hg 0.24999 0.51013 0.61690 1.00000
  Hg11 Hg 0.74995 0.86120 0.92507 1.00000
  Hg12 Hg 0.25005 0.13880 0.07493 1.00000
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