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Pa2Ti3Ga4

Alexandria ALEX

Alex-ID: agm030574971 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa2Ti3Ga4
Alex-ID
agm030574971
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
343.44
ų
Cell a
7.1432
Å
Cell b
7.1333
Å
Cell c
7.2011
Å
α angle
90.00
°
β angle
110.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ti3Ga4
Pa
4.00 · 22.2%
Ti
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-115.7911
eV
Raw total energy
-115.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
25.4839
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

TiGa Pa4TiGa12 Pa7Ga

Computed at

2025-01-07 04:54:02

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: agm030574971).

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 agm030574971
data_agm030574971
_cell_length_a     7.14315
_cell_length_b     7.13327
_cell_length_c     7.20111
_cell_angle_alpha  90.00000
_cell_angle_beta   110.61268
_cell_angle_gamma  90.00000
_cell_volume       343.43578
_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
  Pa1 Pa 0.66901 0.63993 0.05695 1.00000
  Pa2 Pa 0.33099 0.13993 0.44305 1.00000
  Pa3 Pa 0.33099 0.36007 0.94305 1.00000
  Pa4 Pa 0.66901 0.86007 0.55695 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.75522 0.18126 0.25458 1.00000
  Ti4 Ti 0.24478 0.68126 0.24542 1.00000
  Ti5 Ti 0.24478 0.81874 0.74542 1.00000
  Ti6 Ti 0.75522 0.31874 0.75458 1.00000
  Ga1 Ga 0.58806 0.46154 0.37889 1.00000
  Ga2 Ga 0.41194 0.96154 0.12111 1.00000
  Ga3 Ga 0.41194 0.53846 0.62111 1.00000
  Ga4 Ga 0.58806 0.03846 0.87889 1.00000
  Ga5 Ga 0.98075 0.86467 0.35726 1.00000
  Ga6 Ga 0.01925 0.36467 0.14274 1.00000
  Ga7 Ga 0.01925 0.13533 0.64274 1.00000
  Ga8 Ga 0.98075 0.63533 0.85726 1.00000
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