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Tm4Tl4Hg

Alexandria ALEX

Alex-ID: agm003597486 · Space group: I-42m (#121)

Basic Information

Formula
Tm4Tl4Hg
Alex-ID
agm003597486
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
272.91
ų
Cell a
7.8180
Å
Cell b
7.8180
Å
Cell c
7.1062
Å
α angle
123.37
°
β angle
123.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Tl4Hg
Tm
4.00 · 44.4%
Tl
4.00 · 44.4%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-27.0638
eV
Raw total energy
-27.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
7.8813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_216_spg121

Decomposition

Tm3Tl2Hg TmTl TmTl3

Computed at

2022-04-06 01:39:15.649290

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: agm003597486).

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 agm003597486
data_agm003597486
_cell_length_a     7.81797
_cell_length_b     7.81797
_cell_length_c     7.10619
_cell_angle_alpha  123.37258
_cell_angle_beta   123.37258
_cell_angle_gamma  90.00000
_cell_volume       272.91360
_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 0.58745 0.58745 0.64072 1.00000
  Tm2 Tm 0.41255 0.94673 0.35928 1.00000
  Tm3 Tm 0.05327 0.05327 0.64072 1.00000
  Tm4 Tm 0.94673 0.41255 0.35928 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.34290 0.34290 0.68579 1.00000
  Tl4 Tl 0.65710 0.65710 0.31421 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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