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TlCrHg

Alexandria ALEX

Alex-ID: agm004424643 · Space group: I4mm (#107)

Basic Information

Formula
TlCrHg
Alex-ID
agm004424643
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
67.59
ų
Cell a
6.5458
Å
Cell b
6.5446
Å
Cell c
3.3265
Å
α angle
75.30
°
β angle
75.26
°
γ angle
29.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCrHg
Cr
1.00 · 33.3%
Hg
1.00 · 33.3%
Tl
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
0.4686
eV/atom
Corrected total energy
-10.9446
eV
Raw total energy
-10.9446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.2975
Total magnetisation
4.1535
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Hg Cr Tl4Hg3

Computed at

2023-03-07 23:12:42.096438

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: agm004424643).

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 agm004424643
data_agm004424643
_cell_length_a     6.54575
_cell_length_b     6.54459
_cell_length_c     3.32648
_cell_angle_alpha  75.29816
_cell_angle_beta   75.25935
_cell_angle_gamma  29.44251
_cell_volume       67.58665
_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
  Cr1 Cr 0.99190 0.99190 0.00810 1.00000
  Hg1 Hg 0.35275 0.35275 0.64725 1.00000
  Tl1 Tl 0.65536 0.65536 0.34464 1.00000
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