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Pr12Zn2Hg5

Alexandria ALEX

Alex-ID: agm003370790 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Zn2Hg5
Alex-ID
agm003370790
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
591.41
ų
Cell a
7.3705
Å
Cell b
9.5360
Å
Cell c
9.1585
Å
α angle
85.37
°
β angle
90.00
°
γ angle
112.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Zn2Hg5
Pr
12.00 · 63.2%
Zn
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-64.9279
eV
Raw total energy
-64.9279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
23.6950
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Pr2ZnHg Pr2Zn Pr2Hg

Computed at

2022-02-08 15:33:35.714690

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: agm003370790).

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 agm003370790
data_agm003370790
_cell_length_a     7.37048
_cell_length_b     9.53602
_cell_length_c     9.15850
_cell_angle_alpha  85.36583
_cell_angle_beta   90.00000
_cell_angle_gamma  112.73409
_cell_volume       591.41274
_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 0.96660 0.93319 0.18424 1.00000
  Pr2 Pr 0.08763 0.67837 0.93700 1.00000
  Pr3 Pr 0.59074 0.67837 0.93700 1.00000
  Pr4 Pr 0.09626 0.69654 0.51534 1.00000
  Pr5 Pr 0.60028 0.69654 0.51534 1.00000
  Pr6 Pr 0.50145 0.00289 0.69514 1.00000
  Pr7 Pr 0.49855 0.99711 0.30486 1.00000
  Pr8 Pr 0.90374 0.30346 0.48466 1.00000
  Pr9 Pr 0.39972 0.30346 0.48466 1.00000
  Pr10 Pr 0.91237 0.32163 0.06300 1.00000
  Pr11 Pr 0.40926 0.32163 0.06300 1.00000
  Pr12 Pr 0.03340 0.06681 0.81576 1.00000
  Zn1 Zn 0.66527 1.00000 1.00000 1.00000
  Zn2 Zn 0.33473 0.00000 0.00000 1.00000
  Hg1 Hg 0.22674 0.45347 0.74848 1.00000
  Hg2 Hg 0.29208 0.58416 0.24327 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.70792 0.41584 0.75673 1.00000
  Hg5 Hg 0.77326 0.54653 0.25152 1.00000
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