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Tm2TlHg4

Alexandria ALEX

Alex-ID: agm003452452 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm2TlHg4
Alex-ID
agm003452452
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.58
ų
Cell a
5.6973
Å
Cell b
5.6973
Å
Cell c
7.2738
Å
α angle
113.06
°
β angle
113.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2TlHg4
Tm
2.00 · 28.6%
Tl
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-0.0236
eV/atom
Corrected total energy
-12.9181
eV
Raw total energy
-12.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

TmHg3 Tm3Hg5 Tl

Computed at

2022-02-20 03:45:17.332801

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: agm003452452).

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 agm003452452
data_agm003452452
_cell_length_a     5.69728
_cell_length_b     5.69728
_cell_length_c     7.27384
_cell_angle_alpha  113.05583
_cell_angle_beta   113.05583
_cell_angle_gamma  90.00000
_cell_volume       196.58296
_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
  Tm1 Tm 0.64225 0.64225 0.28450 1.00000
  Tm2 Tm 0.35775 0.35775 0.71550 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
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