Navigation

HEAS Data Platform · Materials Science Database

Pa6TiNb2

Alexandria ALEX

Alex-ID: agm005788331 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa6TiNb2
Alex-ID
agm005788331
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
196.92
ų
Cell a
2.9587
Å
Cell b
8.7666
Å
Cell c
8.7665
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6TiNb2
Pa
6.00 · 66.7%
Ti
1.00 · 11.1%
Nb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-84.8253
eV
Raw total energy
-84.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

PaTiNb2 Pa

Computed at

2023-07-12 23:05:26.615328

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: agm005788331).

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 agm005788331
data_agm005788331
_cell_length_a     2.95871
_cell_length_b     8.76662
_cell_length_c     8.76646
_cell_angle_alpha  120.00060
_cell_angle_beta   89.99683
_cell_angle_gamma  90.00001
_cell_volume       196.91818
_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 0.49999 0.33125 0.33126 1.00000
  Pa2 Pa 0.50001 0.66875 0.66874 1.00000
  Pa3 Pa 0.50001 0.99999 0.66874 1.00000
  Pa4 Pa 0.50000 0.66875 1.00000 1.00000
  Pa5 Pa 0.50000 0.33125 1.00000 1.00000
  Pa6 Pa 0.49999 0.00001 0.33126 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.99995 0.33332 0.66664 1.00000
  Nb2 Nb 0.00005 0.66668 0.33336 1.00000
Get direct link