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Pr4CdAgHg2

Alexandria ALEX

Alex-ID: agm004794366 · Space group: R-3m (#166)

Basic Information

Formula
Pr4CdAgHg2
Alex-ID
agm004794366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.65
ų
Cell a
5.4398
Å
Cell b
5.4398
Å
Cell c
9.4222
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CdAgHg2
Pr
4.00 · 50.0%
Cd
1.00 · 12.5%
Ag
1.00 · 12.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-26.5265
eV
Raw total energy
-26.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0404
Total magnetisation
1.2106
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pr6Cd5Hg Pr3AgHg2 Pr4Ag3Hg

Computed at

2022-07-12 07:11:02.522948

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: agm004794366).

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 agm004794366
data_agm004794366
_cell_length_a     5.43980
_cell_length_b     5.43980
_cell_length_c     9.42225
_cell_angle_alpha  73.22179
_cell_angle_beta   73.22179
_cell_angle_gamma  60.00000
_cell_volume       227.65429
_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 0.37808 0.37808 0.86577 1.00000
  Pr2 Pr 0.87246 0.87246 0.38261 1.00000
  Pr3 Pr 0.12754 0.12754 0.61739 1.00000
  Pr4 Pr 0.62192 0.62192 0.13423 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74612 0.74612 0.76165 1.00000
  Hg2 Hg 0.25388 0.25388 0.23835 1.00000
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