Navigation

HEAS Data Platform · Materials Science Database

Ti(Pb2Au)4

Alexandria ALEX

Alex-ID: agm097652236 · Space group: Cm (#8)

Basic Information

Formula
Ti(Pb2Au)4
Alex-ID
agm097652236
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
359.55
ų
Cell a
4.3291
Å
Cell b
9.1332
Å
Cell c
10.2836
Å
α angle
65.57
°
β angle
102.48
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Pb2Au)4
Ti
1.00 · 7.7%
Pb
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-50.2554
eV
Raw total energy
-50.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
8.1184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1191_spg1

Decomposition

Pb2Au TiAu2 Pb

Computed at

2025-06-19 19:04:45

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: agm097652236).

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 agm097652236
data_agm097652236
_cell_length_a     4.32908
_cell_length_b     9.13318
_cell_length_c     10.28360
_cell_angle_alpha  65.56809
_cell_angle_beta   102.47582
_cell_angle_gamma  89.91041
_cell_volume       359.55012
_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
  Ti1 Ti 0.47827 0.97554 0.96019 1.00000
  Pb1 Pb 0.56093 0.27560 0.12080 1.00000
  Pb2 Pb 0.61572 0.65168 0.22763 1.00000
  Pb3 Pb 0.81248 0.66305 0.62159 1.00000
  Pb4 Pb 0.86661 0.99830 0.74280 1.00000
  Pb5 Pb 0.15011 0.92285 0.30030 1.00000
  Pb6 Pb 0.21202 0.26141 0.42081 1.00000
  Pb7 Pb 0.36940 0.31686 0.75093 1.00000
  Pb8 Pb 0.43755 0.68993 0.87486 1.00000
  Au1 Au 0.98918 0.13616 0.98226 1.00000
  Au2 Au 0.05101 0.51188 0.09852 1.00000
  Au3 Au 0.23319 0.56834 0.45645 1.00000
  Au4 Au 0.72355 0.02839 0.44284 1.00000
Get direct link