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Pr3CdHg2

Alexandria ALEX

Alex-ID: agm031397465 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3CdHg2
Alex-ID
agm031397465
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
347.89
ų
Cell a
5.4781
Å
Cell b
5.4781
Å
Cell c
13.3860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CdHg2
Pr
6.00 · 50.0%
Cd
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-36.7489
eV
Raw total energy
-36.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.2329
Total magnetisation
2.7581
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Pr6Cd5Hg PrHg

Computed at

2024-12-16 14:33:19

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: agm031397465).

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 agm031397465
data_agm031397465
_cell_length_a     5.47812
_cell_length_b     5.47812
_cell_length_c     13.38599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.89137
_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 0.33333 0.66667 0.41724 1.00000
  Pr2 Pr 0.66667 0.33333 0.08113 1.00000
  Pr3 Pr 0.00000 0.00000 0.75176 1.00000
  Pr4 Pr 0.00000 0.00000 0.24824 1.00000
  Pr5 Pr 0.33333 0.66667 0.91887 1.00000
  Pr6 Pr 0.66667 0.33333 0.58276 1.00000
  Cd1 Cd 0.33333 0.66667 0.66778 1.00000
  Cd2 Cd 0.66667 0.33333 0.33222 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.17031 1.00000
  Hg3 Hg 0.66667 0.33333 0.82969 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
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