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Pr8Ag3Ir2

Alexandria ALEX

Alex-ID: agm010221024 · Space group: P2/m (#10)

Basic Information

Formula
Pr8Ag3Ir2
Alex-ID
agm010221024
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
389.25
ų
Cell a
4.8370
Å
Cell b
8.5500
Å
Cell c
9.9054
Å
α angle
71.84
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ag3Ir2
Pr
8.00 · 61.5%
Ag
3.00 · 23.1%
Ir
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-68.0246
eV
Raw total energy
-68.0246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5252
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_387_spg10

Decomposition

Pr7Ir3 PrAg Pr4AgIr

Computed at

2024-07-01 12:40:09.808977

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: agm010221024).

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 agm010221024
data_agm010221024
_cell_length_a     4.83697
_cell_length_b     8.54998
_cell_length_c     9.90545
_cell_angle_alpha  71.84432
_cell_angle_beta   89.97842
_cell_angle_gamma  89.98858
_cell_volume       389.25496
_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 0.00013 0.35270 0.40616 1.00000
  Pr2 Pr 0.99987 0.64730 0.59384 1.00000
  Pr3 Pr 0.00015 0.81412 0.88000 1.00000
  Pr4 Pr 0.99985 0.18588 0.12000 1.00000
  Pr5 Pr 0.49951 0.41146 0.85885 1.00000
  Pr6 Pr 0.50000 0.90671 0.36119 1.00000
  Pr7 Pr 0.50000 0.09329 0.63881 1.00000
  Pr8 Pr 0.50049 0.58854 0.14115 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00034 0.76626 0.23455 1.00000
  Ag3 Ag 0.99966 0.23374 0.76545 1.00000
  Ir1 Ir 0.49997 0.75109 0.71752 1.00000
  Ir2 Ir 0.50003 0.24891 0.28248 1.00000
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