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Pr6Ag5Hg

Alexandria ALEX

Alex-ID: agm065104264 · Space group: Immm (#71)

Basic Information

Formula
Pr6Ag5Hg
Alex-ID
agm065104264
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.70
ų
Cell a
9.2911
Å
Cell b
9.2911
Å
Cell c
9.2911
Å
α angle
146.43
°
β angle
131.57
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ag5Hg
Pr
6.00 · 50.0%
Ag
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-46.6335
eV
Raw total energy
-46.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.5104
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr4Ag3Hg PrAg

Computed at

2024-11-09 09:30:35.523375

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: agm065104264).

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 agm065104264
data_agm065104264
_cell_length_a     9.29110
_cell_length_b     9.29110
_cell_length_c     9.29110
_cell_angle_alpha  146.43262
_cell_angle_beta   131.57260
_cell_angle_gamma  60.21118
_cell_volume       328.69862
_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 0.08384 0.33192 0.75193 1.00000
  Pr2 Pr 0.57999 0.33192 0.24807 1.00000
  Pr3 Pr 0.25438 0.00000 0.25438 1.00000
  Pr4 Pr 0.74562 0.00000 0.74562 1.00000
  Pr5 Pr 0.42001 0.66808 0.75193 1.00000
  Pr6 Pr 0.91616 0.66808 0.24807 1.00000
  Ag1 Ag 0.16473 0.16473 0.00000 1.00000
  Ag2 Ag 0.33347 0.83347 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.66653 0.16653 0.50000 1.00000
  Ag5 Ag 0.83527 0.83527 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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