Navigation

HEAS Data Platform · Materials Science Database

PrTiAlIr2

Alexandria ALEX

Alex-ID: agm005017617 · Space group: I-4m2 (#119)

Basic Information

Formula
PrTiAlIr2
Alex-ID
agm005017617
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
96.95
ų
Cell a
4.1040
Å
Cell b
4.1040
Å
Cell c
6.4465
Å
α angle
108.56
°
β angle
108.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiAlIr2
Pr
1.00 · 20.0%
Ti
1.00 · 20.0%
Al
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.8386
eV/atom
Corrected total energy
-38.3393
eV
Raw total energy
-38.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pr(TiIr)2 TiAlIr2 PrAlIr

Computed at

2022-07-03 21:26:32.047752

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: agm005017617).

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 agm005017617
data_agm005017617
_cell_length_a     4.10397
_cell_length_b     4.10397
_cell_length_c     6.44649
_cell_angle_alpha  108.56078
_cell_angle_beta   108.56078
_cell_angle_gamma  90.00000
_cell_volume       96.95210
_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
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.61706 0.61706 0.23411 1.00000
  Ir2 Ir 0.38294 0.38294 0.76589 1.00000
Get direct link