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PrTiIr

Alexandria ALEX

Alex-ID: agm015952991 · Space group: Cmcm (#63)

Basic Information

Formula
PrTiIr
Alex-ID
agm015952991
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.43
ų
Cell a
8.2773
Å
Cell b
8.2773
Å
Cell c
4.4160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiIr
Pr
2.00 · 33.3%
Ti
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.5045
eV/atom
Corrected total energy
-46.1069
eV
Raw total energy
-46.1069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
5.2966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12738_spg11

Decomposition

Pr(TiIr)2 Pr

Computed at

2024-11-09 06:43:10.486171

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: agm015952991).

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 agm015952991
data_agm015952991
_cell_length_a     8.27726
_cell_length_b     8.27726
_cell_length_c     4.41601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.13126
_cell_volume       141.42828
_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 0.91506 0.08494 0.25000 1.00000
  Pr2 Pr 0.08494 0.91506 0.75000 1.00000
  Ti1 Ti 0.25088 0.74912 0.25000 1.00000
  Ti2 Ti 0.74912 0.25088 0.75000 1.00000
  Ir1 Ir 0.34111 0.65889 0.75000 1.00000
  Ir2 Ir 0.65889 0.34111 0.25000 1.00000
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