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TiCr2Pb

Alexandria ALEX

Alex-ID: agm002898321 · Space group: I-42d (#122)

Basic Information

Formula
TiCr2Pb
Alex-ID
agm002898321
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.96
ų
Cell a
3.9341
Å
Cell b
3.9341
Å
Cell c
9.6465
Å
α angle
78.23
°
β angle
78.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCr2Pb
Pb
2.00 · 25.0%
Cr
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9419
eV/atom
Formation energy
0.8507
eV/atom
Corrected total energy
-54.8948
eV
Raw total energy
-54.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0945
eV
DOS at Fermi level
9.1360
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TiCr2 Pb

Computed at

2023-03-27 05:20:49.339633

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: agm002898321).

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 agm002898321
data_agm002898321
_cell_length_a     3.93411
_cell_length_b     3.93411
_cell_length_c     9.64653
_cell_angle_alpha  78.23411
_cell_angle_beta   78.23411
_cell_angle_gamma  90.00000
_cell_volume       142.95874
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.53493 0.12500 0.25000 1.00000
  Cr2 Cr 0.21507 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.46507 0.75000 1.00000
  Cr4 Cr 0.87500 0.78493 0.75000 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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