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HEAS Data Platform · Materials Science Database

Ti9Ga2Pb

Alexandria ALEX

Alex-ID: agm044337586 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti9Ga2Pb
Alex-ID
agm044337586
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.32
ų
Cell a
4.0493
Å
Cell b
4.0493
Å
Cell c
12.4605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti9Ga2Pb
Ti
9.00 · 75.0%
Ga
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-83.3950
eV
Raw total energy
-83.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Ti3Ga Ti3Pb

Computed at

2025-03-07 20:40:43

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: agm044337586).

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 agm044337586
data_agm044337586
_cell_length_a     4.04933
_cell_length_b     4.04933
_cell_length_c     12.46052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.31571
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.34067 1.00000
  Ti3 Ti 0.50000 0.50000 0.65933 1.00000
  Ti4 Ti 0.50000 0.00000 0.18187 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.00000 0.81813 1.00000
  Ti7 Ti 0.00000 0.50000 0.18187 1.00000
  Ti8 Ti 0.00000 0.50000 0.50000 1.00000
  Ti9 Ti 0.00000 0.50000 0.81813 1.00000
  Ga1 Ga 0.00000 0.00000 0.33864 1.00000
  Ga2 Ga 0.00000 0.00000 0.66136 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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