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TiRePb2

Alexandria ALEX

Alex-ID: agm002899232 · Space group: I-42d (#122)

Basic Information

Formula
TiRePb2
Alex-ID
agm002899232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
180.58
ų
Cell a
7.7798
Å
Cell b
7.7798
Å
Cell c
6.2581
Å
α angle
51.57
°
β angle
51.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiRePb2
Pb
4.00 · 50.0%
Re
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1992
eV/atom
Formation energy
0.9866
eV/atom
Corrected total energy
-47.6269
eV
Raw total energy
-47.6269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3643
Total magnetisation
2.0462
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiRe Pb

Computed at

2016-12-27 23:22:06

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: agm002899232).

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 agm002899232
data_agm002899232
_cell_length_a     7.77984
_cell_length_b     7.77984
_cell_length_c     6.25811
_cell_angle_alpha  51.56834
_cell_angle_beta   51.56834
_cell_angle_gamma  90.00000
_cell_volume       180.57583
_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
  Pb1 Pb 0.63690 0.12500 0.25000 1.00000
  Pb2 Pb 0.11310 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.36310 0.75000 1.00000
  Pb4 Pb 0.87500 0.88690 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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