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Pm3TlHg4

Alexandria ALEX

Alex-ID: agm005963831 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3TlHg4
Alex-ID
agm005963831
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.31
ų
Cell a
5.2828
Å
Cell b
5.2828
Å
Cell c
9.4947
Å
α angle
73.85
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TlHg4
Tl
1.00 · 12.5%
Hg
4.00 · 50.0%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-21.1103
eV
Raw total energy
-21.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Pm3Tl5 Pm3Hg5

Computed at

2023-10-03 02:44:51.391404

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: agm005963831).

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 agm005963831
data_agm005963831
_cell_length_a     5.28278
_cell_length_b     5.28278
_cell_length_c     9.49473
_cell_angle_alpha  73.84748
_cell_angle_beta   73.84749
_cell_angle_gamma  60.00000
_cell_volume       217.31431
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86802 0.86802 0.39593 1.00000
  Hg2 Hg 0.38068 0.38068 0.85795 1.00000
  Hg3 Hg 0.13198 0.13198 0.60407 1.00000
  Hg4 Hg 0.61932 0.61932 0.14205 1.00000
  Pm1 Pm 0.25908 0.25908 0.22277 1.00000
  Pm2 Pm 0.74092 0.74092 0.77723 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
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