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Pr6TlHg2

Alexandria ALEX

Alex-ID: agm003483363 · Space group: Immm (#71)

Basic Information

Formula
Pr6TlHg2
Alex-ID
agm003483363
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
588.13
ų
Cell a
9.1440
Å
Cell b
9.1440
Å
Cell c
9.1440
Å
α angle
107.74
°
β angle
110.66
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6TlHg2
Pr
12.00 · 66.7%
Tl
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-67.7522
eV
Raw total energy
-67.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.5678
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pr2Hg Pr5Tl3 Pr

Computed at

2022-03-10 14:11:58.622024

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: agm003483363).

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 agm003483363
data_agm003483363
_cell_length_a     9.14400
_cell_length_b     9.14400
_cell_length_c     9.14400
_cell_angle_alpha  107.73827
_cell_angle_beta   110.65903
_cell_angle_gamma  110.03077
_cell_volume       588.13315
_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 0.54805 0.72903 0.81902 1.00000
  Pr2 Pr 0.45195 0.27097 0.18098 1.00000
  Pr3 Pr 0.08999 0.27097 0.81902 1.00000
  Pr4 Pr 0.91001 0.72903 0.18098 1.00000
  Pr5 Pr 0.80018 0.74978 0.54996 1.00000
  Pr6 Pr 0.19982 0.25022 0.45004 1.00000
  Pr7 Pr 0.19982 0.74978 0.94960 1.00000
  Pr8 Pr 0.80018 0.25022 0.05040 1.00000
  Pr9 Pr 0.72300 0.39859 0.67558 1.00000
  Pr10 Pr 0.27700 0.60141 0.32442 1.00000
  Pr11 Pr 0.27700 0.95258 0.67558 1.00000
  Pr12 Pr 0.72300 0.04742 0.32442 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.36454 0.86454 1.00000
  Hg2 Hg 0.50000 0.63546 0.13546 1.00000
  Hg3 Hg 0.64647 1.00000 0.64647 1.00000
  Hg4 Hg 0.35353 0.00000 0.35353 1.00000
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