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PrCd4Hg7

Alexandria ALEX

Alex-ID: agm006088051 · Space group: P-1 (#2)

Basic Information

Formula
PrCd4Hg7
Alex-ID
agm006088051
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.31
ų
Cell a
6.5804
Å
Cell b
5.9615
Å
Cell c
7.9838
Å
α angle
86.32
°
β angle
77.83
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd4Hg7
Pr
1.00 · 8.3%
Cd
4.00 · 33.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0763
eV/atom
Corrected total energy
-11.9205
eV
Raw total energy
-11.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_239_spg2

Decomposition

PrCd11 PrCdHg2 Hg

Computed at

2023-08-13 04:39:46.305850

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: agm006088051).

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 agm006088051
data_agm006088051
_cell_length_a     6.58038
_cell_length_b     5.96153
_cell_length_c     7.98379
_cell_angle_alpha  86.31606
_cell_angle_beta   77.83246
_cell_angle_gamma  99.55642
_cell_volume       300.30807
_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 0.57876 0.67498 0.33822 1.00000
  Cd2 Cd 0.42124 0.32502 0.66178 1.00000
  Cd3 Cd 0.74643 0.77234 0.68515 1.00000
  Cd4 Cd 0.25357 0.22766 0.31485 1.00000
  Hg1 Hg 0.75016 0.47602 0.01001 1.00000
  Hg2 Hg 0.24984 0.52398 0.98999 1.00000
  Hg3 Hg 0.93499 0.29422 0.65804 1.00000
  Hg4 Hg 0.06501 0.70578 0.34196 1.00000
  Hg5 Hg 0.26642 0.82203 0.64782 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.73358 0.17797 0.35218 1.00000
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