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Pr2Zn3Ir

Alexandria ALEX

Alex-ID: agm005697314 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Zn3Ir
Alex-ID
agm005697314
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
263.20
ų
Cell a
5.8950
Å
Cell b
5.8950
Å
Cell c
8.5708
Å
α angle
106.88
°
β angle
106.88
°
γ angle
98.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zn3Ir
Pr
4.00 · 33.3%
Zn
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.4347
eV/atom
Corrected total energy
-49.7438
eV
Raw total energy
-49.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
8.3143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

PrZnIr PrZn2

Computed at

2023-08-25 11:15:30.360364

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: agm005697314).

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 agm005697314
data_agm005697314
_cell_length_a     5.89498
_cell_length_b     5.89498
_cell_length_c     8.57080
_cell_angle_alpha  106.87950
_cell_angle_beta   106.87949
_cell_angle_gamma  98.95647
_cell_volume       263.19784
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.74064 0.74064 1.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.25936 0.25936 0.00000 1.00000
  Zn1 Zn 0.66856 0.16496 0.83352 1.00000
  Zn2 Zn 0.83504 0.33144 0.16648 1.00000
  Zn3 Zn 0.33144 0.83504 0.16648 1.00000
  Zn4 Zn 0.16496 0.66856 0.83352 1.00000
  Zn5 Zn 0.83161 0.83161 0.66322 1.00000
  Zn6 Zn 0.16839 0.16839 0.33678 1.00000
  Ir1 Ir 0.33749 0.33749 0.67499 1.00000
  Ir2 Ir 0.66251 0.66251 0.32501 1.00000
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