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TlFeHg2

Alexandria ALEX

Alex-ID: agm002829896 · Space group: I-42d (#122)

Basic Information

Formula
TlFeHg2
Alex-ID
agm002829896
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
177.42
ų
Cell a
4.1185
Å
Cell b
4.1185
Å
Cell c
10.8580
Å
α angle
79.07
°
β angle
79.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeHg2
Tl
2.00 · 25.0%
Hg
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8001
eV/atom
Formation energy
0.7981
eV/atom
Corrected total energy
-16.7169
eV
Raw total energy
-16.7169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.9199
Total magnetisation
0.4026
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hg Fe Tl4Hg3

Computed at

2017-01-28 05:30:18

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: agm002829896).

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 agm002829896
data_agm002829896
_cell_length_a     4.11848
_cell_length_b     4.11848
_cell_length_c     10.85800
_cell_angle_alpha  79.06752
_cell_angle_beta   79.06752
_cell_angle_gamma  90.00000
_cell_volume       177.42457
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.60661 0.12500 0.25000 1.00000
  Hg2 Hg 0.14339 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.39339 0.75000 1.00000
  Hg4 Hg 0.87500 0.85661 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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