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Pa4Ti

Alexandria ALEX

Alex-ID: agm005544641 · Space group: C2/m (#12)

Basic Information

Formula
Pa4Ti
Alex-ID
agm005544641
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.47
ų
Cell a
5.3138
Å
Cell b
5.2780
Å
Cell c
5.2780
Å
α angle
70.66
°
β angle
66.91
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Ti
Pa
4.00 · 80.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
0.3380
eV/atom
Corrected total energy
-44.1996
eV
Raw total energy
-44.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.8625
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_577_spg12

Decomposition

Ti Pa

Computed at

2023-05-29 03:15:07.409881

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: agm005544641).

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 agm005544641
data_agm005544641
_cell_length_a     5.31380
_cell_length_b     5.27800
_cell_length_c     5.27800
_cell_angle_alpha  70.65882
_cell_angle_beta   66.90647
_cell_angle_gamma  66.90647
_cell_volume       122.47217
_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 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.87488 0.37760 0.37760 1.00000
  Pa4 Pa 0.12512 0.62240 0.62240 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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