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Pr4Zn3Ir

Alexandria ALEX

Alex-ID: agm005991069 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pr4Zn3Ir
Alex-ID
agm005991069
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
206.19
ų
Cell a
3.9993
Å
Cell b
4.6001
Å
Cell c
11.2079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Zn3Ir
Pr
4.00 · 50.0%
Zn
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.3723
eV/atom
Corrected total energy
-34.8095
eV
Raw total energy
-34.8095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1410
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4_1300_spg25

Decomposition

PrZn Pr7Ir3 PrZn2

Computed at

2023-10-08 21:04:18.624383

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: agm005991069).

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 agm005991069
data_agm005991069
_cell_length_a     3.99930
_cell_length_b     4.60006
_cell_length_c     11.20785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.19114
_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 0.50000 0.34074 1.00000
  Pr2 Pr 0.00000 0.50000 0.87329 1.00000
  Pr3 Pr 0.00000 0.00000 0.14049 1.00000
  Pr4 Pr 0.50000 0.00000 0.64852 1.00000
  Zn1 Zn 0.00000 0.50000 0.56597 1.00000
  Zn2 Zn 0.00000 0.00000 0.42921 1.00000
  Zn3 Zn 0.50000 0.00000 0.93206 1.00000
  Ir1 Ir 0.50000 0.50000 0.06972 1.00000
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