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Pr2Tm3Hg2

Alexandria ALEX

Alex-ID: agm003312092 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm3Hg2
Alex-ID
agm003312092
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.46
ų
Cell a
4.7633
Å
Cell b
6.4452
Å
Cell c
8.2479
Å
α angle
114.05
°
β angle
90.00
°
γ angle
111.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm3Hg2
Pr
2.00 · 28.6%
Tm
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-25.0345
eV
Raw total energy
-25.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Pr2Hg Tm2Hg Pr

Computed at

2022-02-03 21:01:02.903493

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: agm003312092).

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 agm003312092
data_agm003312092
_cell_length_a     4.76329
_cell_length_b     6.44520
_cell_length_c     8.24794
_cell_angle_alpha  114.04974
_cell_angle_beta   90.00000
_cell_angle_gamma  111.68614
_cell_volume       211.45651
_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 0.86426 0.72853 0.21225 1.00000
  Pr2 Pr 0.13574 0.27147 0.78775 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.62807 0.25614 0.45392 1.00000
  Tm3 Tm 0.37193 0.74386 0.54608 1.00000
  Hg1 Hg 0.85032 0.70065 0.79695 1.00000
  Hg2 Hg 0.14968 0.29935 0.20305 1.00000
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