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PrTlHg3

Alexandria ALEX

Alex-ID: agm005905282 · Space group: Cmcm (#63)

Basic Information

Formula
PrTlHg3
Alex-ID
agm005905282
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
302.26
ų
Cell a
5.5517
Å
Cell b
6.7643
Å
Cell c
8.7305
Å
α angle
112.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTlHg3
Pr
2.00 · 20.0%
Tl
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-17.9371
eV
Raw total energy
-17.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2565_spg63

Decomposition

PrHg3 Tl

Computed at

2023-07-05 12:27:41.984550

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: agm005905282).

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 agm005905282
data_agm005905282
_cell_length_a     5.55174
_cell_length_b     6.76430
_cell_length_c     8.73052
_cell_angle_alpha  112.79242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.26116
_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 0.75000 0.80654 0.61308 1.00000
  Pr2 Pr 0.25000 0.19346 0.38692 1.00000
  Tl1 Tl 0.75000 0.34840 0.69679 1.00000
  Tl2 Tl 0.25000 0.65160 0.30321 1.00000
  Hg1 Hg 0.75000 0.89901 0.28394 1.00000
  Hg2 Hg 0.75000 0.38492 0.28394 1.00000
  Hg3 Hg 0.25000 0.61508 0.71606 1.00000
  Hg4 Hg 0.25000 0.10099 0.71606 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
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