Navigation

HEAS Data Platform · Materials Science Database

Pr3TlHg2

Alexandria ALEX

Alex-ID: agm034002863 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3TlHg2
Alex-ID
agm034002863
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.96
ų
Cell a
5.5019
Å
Cell b
5.5019
Å
Cell c
13.5016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TlHg2
Pr
6.00 · 50.0%
Tl
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-39.9092
eV
Raw total energy
-39.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.4046
Total magnetisation
2.9903
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

PrTl PrHg

Computed at

2024-11-08 17:59:35.371818

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: agm034002863).

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 agm034002863
data_agm034002863
_cell_length_a     5.50195
_cell_length_b     5.50195
_cell_length_c     13.50159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.95539
_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
  Pr1 Pr 0.33333 0.66667 0.41551 1.00000
  Pr2 Pr 0.66667 0.33333 0.08028 1.00000
  Pr3 Pr 0.00000 0.00000 0.75436 1.00000
  Pr4 Pr 0.00000 0.00000 0.24564 1.00000
  Pr5 Pr 0.33333 0.66667 0.91972 1.00000
  Pr6 Pr 0.66667 0.33333 0.58449 1.00000
  Tl1 Tl 0.33333 0.66667 0.66643 1.00000
  Tl2 Tl 0.66667 0.33333 0.33357 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.16693 1.00000
  Hg3 Hg 0.66667 0.33333 0.83307 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link