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Pr4Tl3Hg2

Alexandria ALEX

Alex-ID: agm005667864 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4Tl3Hg2
Alex-ID
agm005667864
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
267.86
ų
Cell a
5.3487
Å
Cell b
5.3463
Å
Cell c
10.8176
Å
α angle
90.01
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tl3Hg2
Pr
4.00 · 44.4%
Tl
3.00 · 33.3%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-30.0008
eV
Raw total energy
-30.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3568
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Pr3Tl5 PrTl PrHg

Computed at

2023-06-30 21:08:16.430617

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: agm005667864).

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 agm005667864
data_agm005667864
_cell_length_a     5.34874
_cell_length_b     5.34629
_cell_length_c     10.81758
_cell_angle_alpha  90.01390
_cell_angle_beta   89.99816
_cell_angle_gamma  59.98681
_cell_volume       267.85957
_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 0.66662 0.66675 0.88731 1.00000
  Pr2 Pr 0.00007 0.99988 0.33154 1.00000
  Pr3 Pr 0.99993 0.00012 0.66846 1.00000
  Pr4 Pr 0.33338 0.33325 0.11269 1.00000
  Tl1 Tl 0.33332 0.33336 0.44909 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66668 0.66664 0.55091 1.00000
  Hg1 Hg 0.33320 0.33358 0.79333 1.00000
  Hg2 Hg 0.66680 0.66642 0.20667 1.00000
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