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Pr8Ag2Ir3

Alexandria ALEX

Alex-ID: agm005642016 · Space group: Cmmm (#65)

Basic Information

Formula
Pr8Ag2Ir3
Alex-ID
agm005642016
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
385.18
ų
Cell a
5.0107
Å
Cell b
10.2529
Å
Cell c
9.0804
Å
α angle
124.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ag2Ir3
Pr
8.00 · 61.5%
Ag
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-74.6408
eV
Raw total energy
-74.6408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5902
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pr7Ir3 PrAg Pr2AgIr

Computed at

2023-06-15 12:58:21.980700

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: agm005642016).

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 agm005642016
data_agm005642016
_cell_length_a     5.01071
_cell_length_b     10.25295
_cell_length_c     9.08044
_cell_angle_alpha  124.34309
_cell_angle_beta   89.99912
_cell_angle_gamma  90.00004
_cell_volume       385.18000
_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 0.99995 0.61376 0.22646 1.00000
  Pr2 Pr 0.00005 0.38624 0.77354 1.00000
  Pr3 Pr 0.99997 0.11520 0.22961 1.00000
  Pr4 Pr 0.00003 0.88480 0.77039 1.00000
  Pr5 Pr 0.50005 0.64045 0.77118 1.00000
  Pr6 Pr 0.50005 0.12950 0.77042 1.00000
  Pr7 Pr 0.49995 0.87050 0.22958 1.00000
  Pr8 Pr 0.49995 0.35955 0.22882 1.00000
  Ag1 Ag 0.50003 0.25745 0.51460 1.00000
  Ag2 Ag 0.49997 0.74255 0.48540 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25793 0.99991 1.00000
  Ir3 Ir 0.00000 0.74207 0.00009 1.00000
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