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Pr4AgHg2

Alexandria ALEX

Alex-ID: agm005840239 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4AgHg2
Alex-ID
agm005840239
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.65
ų
Cell a
6.5734
Å
Cell b
6.5734
Å
Cell c
6.5734
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4AgHg2
Pr
4.00 · 57.1%
Hg
2.00 · 28.6%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-24.3305
eV
Raw total energy
-24.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9123
Total magnetisation
1.5479
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Pr3AgHg2 Pr4Ag3Hg Pr2Hg

Computed at

2023-08-28 06:38:01

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: agm005840239).

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 agm005840239
data_agm005840239
_cell_length_a     6.57342
_cell_length_b     6.57342
_cell_length_c     6.57342
_cell_angle_alpha  109.47359
_cell_angle_beta   109.47004
_cell_angle_gamma  109.47003
_cell_volume       218.65135
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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