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Pr7Ag4Hg

Alexandria ALEX

Alex-ID: agm003666868 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Ag4Hg
Alex-ID
agm003666868
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.68
ų
Cell a
5.8274
Å
Cell b
8.9892
Å
Cell c
8.0004
Å
α angle
67.74
°
β angle
68.64
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Ag4Hg
Pr
7.00 · 58.3%
Ag
4.00 · 33.3%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.0922
eV/atom
Corrected total energy
-46.3596
eV
Raw total energy
-46.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3629
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pr4Ag3Hg PrAg Pr

Computed at

2022-04-08 14:44:53.179359

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: agm003666868).

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 agm003666868
data_agm003666868
_cell_length_a     5.82739
_cell_length_b     8.98920
_cell_length_c     8.00036
_cell_angle_alpha  67.73673
_cell_angle_beta   68.64193
_cell_angle_gamma  71.08696
_cell_volume       352.68370
_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 0.81223 0.89347 0.48207 1.00000
  Pr2 Pr 0.18777 0.10653 0.51793 1.00000
  Pr3 Pr 0.07292 0.59693 0.25723 1.00000
  Pr4 Pr 0.92708 0.40307 0.74277 1.00000
  Pr5 Pr 0.27604 0.68969 0.75822 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.72396 0.31031 0.24178 1.00000
  Ag1 Ag 0.52193 0.31775 0.63838 1.00000
  Ag2 Ag 0.47807 0.68225 0.36162 1.00000
  Ag3 Ag 0.68865 0.65633 0.96638 1.00000
  Ag4 Ag 0.31135 0.34367 0.03362 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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