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TlHgP

Alexandria ALEX

Alex-ID: agm004201230 · Space group: Fmm2 (#42)

Basic Information

Formula
TlHgP
Alex-ID
agm004201230
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
74.06
ų
Cell a
6.6544
Å
Cell b
6.4287
Å
Cell c
3.5510
Å
α angle
77.79
°
β angle
70.77
°
γ angle
31.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgP
Hg
1.00 · 33.3%
P
1.00 · 33.3%
Tl
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4380
eV/atom
Formation energy
0.4263
eV/atom
Corrected total energy
-6.8583
eV
Raw total energy
-6.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1277
eV
DOS at Fermi level
1.6987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7280_spg42

Decomposition

Tl4Hg3 Hg TlP5

Computed at

2023-03-16 08:56:54.831729

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: agm004201230).

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 agm004201230
data_agm004201230
_cell_length_a     6.65438
_cell_length_b     6.42872
_cell_length_c     3.55097
_cell_angle_alpha  77.78881
_cell_angle_beta   70.77453
_cell_angle_gamma  31.43666
_cell_volume       74.06244
_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
  Hg1 Hg 0.97411 0.97411 0.02589 1.00000
  P1 P 0.34808 0.34808 0.65192 1.00000
  Tl1 Tl 0.67781 0.67781 0.32219 1.00000
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