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Tl2Hg2P

Alexandria ALEX

Alex-ID: agm003008024 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tl2Hg2P
Alex-ID
agm003008024
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
272.21
ų
Cell a
7.1959
Å
Cell b
7.1959
Å
Cell c
5.2568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg2P
P
2.00 · 20.0%
Tl
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
0.2068
eV/atom
Corrected total energy
-19.6607
eV
Raw total energy
-19.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Tl4Hg3 Hg TlP5

Computed at

2017-07-18 23:54:06

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: agm003008024).

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 agm003008024
data_agm003008024
_cell_length_a     7.19595
_cell_length_b     7.19595
_cell_length_c     5.25681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.20628
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.17339 0.67339 0.50000 1.00000
  Tl2 Tl 0.67339 0.82661 0.50000 1.00000
  Tl3 Tl 0.82661 0.32661 0.50000 1.00000
  Tl4 Tl 0.32661 0.17339 0.50000 1.00000
  Hg1 Hg 0.35437 0.85437 0.00000 1.00000
  Hg2 Hg 0.85437 0.64563 0.00000 1.00000
  Hg3 Hg 0.64563 0.14563 0.00000 1.00000
  Hg4 Hg 0.14563 0.35437 0.00000 1.00000
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