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PrCd7Hg4

Alexandria ALEX

Alex-ID: agm003666032 · Space group: C2/m (#12)

Basic Information

Formula
PrCd7Hg4
Alex-ID
agm003666032
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.01
ų
Cell a
5.9656
Å
Cell b
9.3097
Å
Cell c
6.6849
Å
α angle
85.11
°
β angle
63.50
°
γ angle
71.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd7Hg4
Pr
1.00 · 8.3%
Cd
7.00 · 58.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-12.0999
eV
Raw total energy
-12.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PrCd11 PrCdHg2 Hg

Computed at

2022-04-08 18:02:37.259666

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: agm003666032).

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 agm003666032
data_agm003666032
_cell_length_a     5.96557
_cell_length_b     9.30973
_cell_length_c     6.68491
_cell_angle_alpha  85.10936
_cell_angle_beta   63.50004
_cell_angle_gamma  71.31322
_cell_volume       314.01319
_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
  Cd1 Cd 0.78095 0.90631 0.53179 1.00000
  Cd2 Cd 0.21905 0.09369 0.46821 1.00000
  Cd3 Cd 0.06109 0.64808 0.22974 1.00000
  Cd4 Cd 0.93891 0.35192 0.77026 1.00000
  Cd5 Cd 0.34349 0.56069 0.75234 1.00000
  Cd6 Cd 0.50000 0.00000 0.00000 1.00000
  Cd7 Cd 0.65651 0.43931 0.24766 1.00000
  Hg1 Hg 0.58907 0.23003 0.59184 1.00000
  Hg2 Hg 0.41093 0.76997 0.40816 1.00000
  Hg3 Hg 0.72734 0.67415 0.87116 1.00000
  Hg4 Hg 0.27266 0.32585 0.12884 1.00000
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