Navigation

HEAS Data Platform · Materials Science Database

Pr5Ag(HgIr)2

Alexandria ALEX

Alex-ID: agm005139786 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr5Ag(HgIr)2
Alex-ID
agm005139786
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
564.25
ų
Cell a
3.8572
Å
Cell b
12.0950
Å
Cell c
12.0950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ag(HgIr)2
Pr
10.00 · 50.0%
Ag
2.00 · 10.0%
Hg
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.3944
eV/atom
Corrected total energy
-98.3177
eV
Raw total energy
-98.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Pr2AgIr Pr2HgIr PrHg

Computed at

2022-07-14 08:39:45.332149

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: agm005139786).

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 agm005139786
data_agm005139786
_cell_length_a     3.85715
_cell_length_b     12.09495
_cell_length_c     12.09495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.25468
_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 0.20025 0.08701 1.00000
  Pr2 Pr 0.50000 0.79975 0.91299 1.00000
  Pr3 Pr 0.50000 0.08701 0.79975 1.00000
  Pr4 Pr 0.50000 0.70025 0.41299 1.00000
  Pr5 Pr 0.50000 0.91299 0.20025 1.00000
  Pr6 Pr 0.50000 0.29975 0.58701 1.00000
  Pr7 Pr 0.50000 0.58701 0.70025 1.00000
  Pr8 Pr 0.50000 0.41299 0.29975 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.67213 0.17213 1.00000
  Hg2 Hg 0.00000 0.32787 0.82787 1.00000
  Hg3 Hg 0.00000 0.17213 0.32787 1.00000
  Hg4 Hg 0.00000 0.82787 0.67213 1.00000
  Ir1 Ir 0.00000 0.13179 0.63179 1.00000
  Ir2 Ir 0.00000 0.86821 0.36821 1.00000
  Ir3 Ir 0.00000 0.63179 0.86821 1.00000
  Ir4 Ir 0.00000 0.36821 0.13179 1.00000
Get direct link