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Pr8Tl2Hg

Alexandria ALEX

Alex-ID: agm003516619 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Tl2Hg
Alex-ID
agm003516619
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.89
ų
Cell a
5.4144
Å
Cell b
7.0870
Å
Cell c
10.2544
Å
α angle
105.38
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Tl2Hg
Pr
8.00 · 72.7%
Tl
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-45.3692
eV
Raw total energy
-45.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.3372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Pr2Hg Pr5Tl3 Pr

Computed at

2022-03-17 06:45:57.774890

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: agm003516619).

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 agm003516619
data_agm003516619
_cell_length_a     5.41442
_cell_length_b     7.08701
_cell_length_c     10.25441
_cell_angle_alpha  105.38385
_cell_angle_beta   105.30779
_cell_angle_gamma  90.00000
_cell_volume       364.88504
_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 0.40749 0.52617 0.81498 1.00000
  Pr2 Pr 0.65829 0.98909 0.31659 1.00000
  Pr3 Pr 0.79250 0.68031 0.58500 1.00000
  Pr4 Pr 0.98871 0.23421 0.97741 1.00000
  Pr5 Pr 0.20750 0.31969 0.41500 1.00000
  Pr6 Pr 0.34171 0.01091 0.68341 1.00000
  Pr7 Pr 0.59251 0.47383 0.18502 1.00000
  Pr8 Pr 0.01129 0.76579 0.02259 1.00000
  Tl1 Tl 0.82273 0.25194 0.64545 1.00000
  Tl2 Tl 0.17727 0.74806 0.35455 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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