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Pr(TaIr)2

Alexandria ALEX

Alex-ID: agm003407429 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(TaIr)2
Alex-ID
agm003407429
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.26
ų
Cell a
4.4697
Å
Cell b
4.4697
Å
Cell c
6.1870
Å
α angle
111.18
°
β angle
111.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(TaIr)2
Pr
1.00 · 20.0%
Ta
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6035
eV/atom
Corrected total energy
-49.2287
eV
Raw total energy
-49.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

Pr(TaIr)2

Computed at

2022-02-11 18:36:20.212439

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: agm003407429).

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 agm003407429
data_agm003407429
_cell_length_a     4.46971
_cell_length_b     4.46971
_cell_length_c     6.18697
_cell_angle_alpha  111.17513
_cell_angle_beta   111.17513
_cell_angle_gamma  90.00000
_cell_volume       106.26050
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.75000 0.25000 0.50000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.62638 0.62638 0.25276 1.00000
  Ir2 Ir 0.37362 0.37362 0.74724 1.00000
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