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Tl3Hg5N2

Alexandria ALEX

Alex-ID: agm005606157 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tl3Hg5N2
Alex-ID
agm005606157
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
536.10
ų
Cell a
16.2107
Å
Cell b
13.5179
Å
Cell c
6.5018
Å
α angle
92.20
°
β angle
106.80
°
γ angle
150.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg5N2
Tl
6.00 · 30.0%
Hg
10.00 · 50.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4788
eV/atom
Formation energy
0.4186
eV/atom
Corrected total energy
-41.2451
eV
Raw total energy
-41.2451
eV

Electronic Structure

Indirect band gap
0.0494
eV
Direct band gap
0.0494
eV
DOS at Fermi level
3.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_301_spg2

Decomposition

Tl4Hg3 HgN2 Hg

Computed at

2023-06-25 12:42:00.714390

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: agm005606157).

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 agm005606157
data_agm005606157
_cell_length_a     16.21074
_cell_length_b     13.51789
_cell_length_c     6.50180
_cell_angle_alpha  92.20287
_cell_angle_beta   106.80218
_cell_angle_gamma  150.27103
_cell_volume       536.09956
_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 0.70473 0.53948 0.92653 1.00000
  Tl2 Tl 0.19289 0.89858 0.53741 1.00000
  Tl3 Tl 0.29527 0.46052 0.07347 1.00000
  Tl4 Tl 0.80711 0.10142 0.46259 1.00000
  Tl5 Tl 0.34028 0.26155 0.07873 1.00000
  Tl6 Tl 0.65972 0.73845 0.92127 1.00000
  Hg1 Hg 0.61492 0.20547 0.09507 1.00000
  Hg2 Hg 0.12627 0.09004 0.39379 1.00000
  Hg3 Hg 0.38508 0.79453 0.90493 1.00000
  Hg4 Hg 0.87373 0.90996 0.60621 1.00000
  Hg5 Hg 0.21821 0.89368 0.05989 1.00000
  Hg6 Hg 0.78179 0.10632 0.94011 1.00000
  Hg7 Hg 0.77238 0.56568 0.55485 1.00000
  Hg8 Hg 0.22762 0.43432 0.44515 1.00000
  Hg9 Hg 0.75119 0.29620 0.70111 1.00000
  Hg10 Hg 0.24881 0.70380 0.29889 1.00000
  N1 N 0.81425 0.54845 0.27107 1.00000
  N2 N 0.37460 0.25288 0.75182 1.00000
  N3 N 0.18575 0.45155 0.72893 1.00000
  N4 N 0.62540 0.74712 0.24818 1.00000
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