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PrNdIr

Alexandria ALEX

Alex-ID: agm005646874 · Space group: Cm (#8)

Basic Information

Formula
PrNdIr
Alex-ID
agm005646874
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.32
ų
Cell a
3.9695
Å
Cell b
7.2334
Å
Cell c
7.9156
Å
α angle
120.65
°
β angle
90.00
°
γ angle
105.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdIr
Pr
2.00 · 33.3%
Nd
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-38.9827
eV
Raw total energy
-38.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
5.3073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

Nd7Ir3 Pr7Ir3 Nd5Ir3

Computed at

2023-06-18 06:46:24.924789

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: agm005646874).

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 agm005646874
data_agm005646874
_cell_length_a     3.96954
_cell_length_b     7.23335
_cell_length_c     7.91561
_cell_angle_alpha  120.65073
_cell_angle_beta   90.00000
_cell_angle_gamma  105.92575
_cell_volume       185.31617
_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 0.51074 0.02148 0.08362 1.00000
  Pr2 Pr 0.16475 0.32949 0.58446 1.00000
  Nd1 Nd 0.25008 0.50016 0.10336 1.00000
  Nd2 Nd 0.92078 0.84157 0.59685 1.00000
  Ir1 Ir 0.93447 0.86894 0.24492 1.00000
  Ir2 Ir 0.59628 0.19256 0.79996 1.00000
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