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Tl12Hg5P2

Alexandria ALEX

Alex-ID: agm005643245 · Space group: C2/m (#12)

Basic Information

Formula
Tl12Hg5P2
Alex-ID
agm005643245
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
629.81
ų
Cell a
7.4733
Å
Cell b
9.2969
Å
Cell c
10.7482
Å
α angle
110.89
°
β angle
90.00
°
γ angle
113.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Hg5P2
Tl
12.00 · 63.2%
Hg
5.00 · 26.3%
P
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-39.1433
eV
Raw total energy
-39.1433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.6758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_66_spg12

Decomposition

Tl Tl4Hg3 TlP5

Computed at

2023-06-27 19:30:46.347065

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: agm005643245).

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 agm005643245
data_agm005643245
_cell_length_a     7.47333
_cell_length_b     9.29686
_cell_length_c     10.74815
_cell_angle_alpha  110.89130
_cell_angle_beta   89.99999
_cell_angle_gamma  113.69877
_cell_volume       629.80863
_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 0.10973 0.21946 0.27984 1.00000
  Tl2 Tl 0.09939 0.65289 0.92365 1.00000
  Tl3 Tl 0.55350 0.65289 0.92365 1.00000
  Tl4 Tl 0.13614 0.71603 0.44847 1.00000
  Tl5 Tl 0.57989 0.71603 0.44847 1.00000
  Tl6 Tl 0.49069 0.98138 0.80402 1.00000
  Tl7 Tl 0.50931 0.01862 0.19598 1.00000
  Tl8 Tl 0.86386 0.28397 0.55153 1.00000
  Tl9 Tl 0.42011 0.28397 0.55153 1.00000
  Tl10 Tl 0.90061 0.34711 0.07635 1.00000
  Tl11 Tl 0.44650 0.34711 0.07635 1.00000
  Tl12 Tl 0.89027 0.78054 0.72016 1.00000
  Hg1 Hg 0.28879 0.57759 0.64530 1.00000
  Hg2 Hg 0.32268 0.64536 0.18307 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.67732 0.35464 0.81693 1.00000
  Hg5 Hg 0.71121 0.42241 0.35470 1.00000
  P1 P 0.85519 0.00000 1.00000 1.00000
  P2 P 0.14481 1.00000 0.00000 1.00000
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