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TiPIr

Alexandria ALEX

Alex-ID: agm002233765 · Space group: I4_1md (#109)

Basic Information

Formula
TiPIr
Alex-ID
agm002233765
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
92.67
ų
Cell a
3.5012
Å
Cell b
3.5022
Å
Cell c
7.9532
Å
α angle
102.73
°
β angle
102.72
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPIr
P
2.00 · 33.3%
Ir
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
-0.7565
eV/atom
Corrected total energy
-48.8707
eV
Raw total energy
-48.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.1468
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

TiPIr

Computed at

2023-03-29 16:47:33.049764

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: agm002233765).

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 agm002233765
data_agm002233765
_cell_length_a     3.50124
_cell_length_b     3.50223
_cell_length_c     7.95316
_cell_angle_alpha  102.72646
_cell_angle_beta   102.72274
_cell_angle_gamma  90.01867
_cell_volume       92.66910
_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
  P1 P 0.31810 0.81814 0.63658 1.00000
  P2 P 0.56813 0.56808 0.13656 1.00000
  Ir1 Ir 0.41551 0.41550 0.83103 1.00000
  Ir2 Ir 0.16552 0.66553 0.33108 1.00000
  Ti1 Ti 0.75911 0.25879 0.51751 1.00000
  Ti2 Ti 0.00880 0.00913 0.01755 1.00000
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