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TiZnPb

Alexandria ALEX

Alex-ID: agm002028443 · Space group: Cm (#8)

Basic Information

Formula
TiZnPb
Alex-ID
agm002028443
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
235.74
ų
Cell a
6.1753
Å
Cell b
3.9599
Å
Cell c
10.4189
Å
α angle
90.00
°
β angle
112.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnPb
Pb
4.00 · 33.3%
Zn
4.00 · 33.3%
Ti
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-50.8441
eV
Raw total energy
-50.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.1487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1813_spg74

Decomposition

TiZn Pb

Computed at

2021-11-18 00:36:52

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: agm002028443).

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 agm002028443
data_agm002028443
_cell_length_a     6.17529
_cell_length_b     3.95988
_cell_length_c     10.41893
_cell_angle_alpha  90.00000
_cell_angle_beta   112.28908
_cell_angle_gamma  90.00000
_cell_volume       235.74197
_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 0.15487 0.00000 0.48613 1.00000
  Pb2 Pb 0.15487 0.50000 0.98613 1.00000
  Pb3 Pb 0.37503 0.00000 0.81368 1.00000
  Pb4 Pb 0.37503 0.50000 0.31368 1.00000
  Zn1 Zn 0.55092 0.00000 0.14443 1.00000
  Zn2 Zn 0.55092 0.50000 0.64443 1.00000
  Zn3 Zn 0.83017 0.00000 0.78927 1.00000
  Zn4 Zn 0.83017 0.50000 0.28927 1.00000
  Ti1 Ti 0.01034 0.00000 0.16350 1.00000
  Ti2 Ti 0.01034 0.50000 0.66350 1.00000
  Ti3 Ti 0.68584 0.00000 0.48690 1.00000
  Ti4 Ti 0.68584 0.50000 0.98690 1.00000
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