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Pr(TmHg3)2

Alexandria ALEX

Alex-ID: agm003483399 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(TmHg3)2
Alex-ID
agm003483399
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
262.70
ų
Cell a
4.5069
Å
Cell b
4.5069
Å
Cell c
13.3197
Å
α angle
99.74
°
β angle
99.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(TmHg3)2
Pr
1.00 · 11.1%
Tm
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2569
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-16.9620
eV
Raw total energy
-16.9620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_126_spg139

Decomposition

Tm3Hg4 Tm3Hg5 PrHg3

Computed at

2022-03-10 14:33:42.142574

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: agm003483399).

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 agm003483399
data_agm003483399
_cell_length_a     4.50693
_cell_length_b     4.50693
_cell_length_c     13.31975
_cell_angle_alpha  99.74029
_cell_angle_beta   99.74029
_cell_angle_gamma  90.00000
_cell_volume       262.69867
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33041 0.33041 0.66081 1.00000
  Tm2 Tm 0.66959 0.66959 0.33919 1.00000
  Hg1 Hg 0.91057 0.41057 0.82114 1.00000
  Hg2 Hg 0.41057 0.91057 0.82114 1.00000
  Hg3 Hg 0.08943 0.58943 0.17886 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
  Hg5 Hg 0.25000 0.75000 0.50000 1.00000
  Hg6 Hg 0.58943 0.08943 0.17886 1.00000
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