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Pr4CdHg7

Alexandria ALEX

Alex-ID: agm003666030 · Space group: C2/m (#12)

Basic Information

Formula
Pr4CdHg7
Alex-ID
agm003666030
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.25
ų
Cell a
5.4522
Å
Cell b
8.7803
Å
Cell c
8.3490
Å
α angle
67.13
°
β angle
70.94
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CdHg7
Pr
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-25.8809
eV
Raw total energy
-25.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
8.0758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

PrHg2 Pr2CdHg3

Computed at

2022-04-08 18:07:44.481709

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: agm003666030).

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 agm003666030
data_agm003666030
_cell_length_a     5.45222
_cell_length_b     8.78029
_cell_length_c     8.34901
_cell_angle_alpha  67.12768
_cell_angle_beta   70.94237
_cell_angle_gamma  71.91178
_cell_volume       340.25401
_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 0.56671 0.25534 0.61123 1.00000
  Pr2 Pr 0.43329 0.74466 0.38877 1.00000
  Pr3 Pr 0.73697 0.74193 0.78413 1.00000
  Pr4 Pr 0.26303 0.25807 0.21587 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80899 0.00869 0.37334 1.00000
  Hg2 Hg 0.19101 0.99131 0.62666 1.00000
  Hg3 Hg 0.06009 0.62701 0.25281 1.00000
  Hg4 Hg 0.93991 0.37299 0.74719 1.00000
  Hg5 Hg 0.31714 0.54131 0.82441 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.68286 0.45869 0.17559 1.00000
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