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Pa14TiNb

Alexandria ALEX

Alex-ID: agm005807727 · Space group: Cmmm (#65)

Basic Information

Formula
Pa14TiNb
Alex-ID
agm005807727
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.64
ų
Cell a
6.3729
Å
Cell b
6.3729
Å
Cell c
10.8806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa14TiNb
Pa
14.00 · 87.5%
Ti
1.00 · 6.3%
Nb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-150.1867
eV
Raw total energy
-150.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_11_spg38

Decomposition

PaTiNb2 Pa Ti

Computed at

2023-07-21 08:02:51.550497

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: agm005807727).

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 agm005807727
data_agm005807727
_cell_length_a     6.37290
_cell_length_b     6.37290
_cell_length_c     10.88058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.27427
_cell_volume       381.63681
_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 0.12520 0.87480 0.00000 1.00000
  Pa2 Pa 0.62520 0.37480 0.00000 1.00000
  Pa3 Pa 0.12535 0.37526 0.50000 1.00000
  Pa4 Pa 0.12512 0.37471 0.00000 1.00000
  Pa5 Pa 0.62474 0.87465 0.50000 1.00000
  Pa6 Pa 0.62529 0.87488 0.00000 1.00000
  Pa7 Pa 0.37526 0.12554 0.74408 1.00000
  Pa8 Pa 0.37526 0.12554 0.25592 1.00000
  Pa9 Pa 0.87446 0.62474 0.74408 1.00000
  Pa10 Pa 0.87446 0.62474 0.25592 1.00000
  Pa11 Pa 0.37454 0.62546 0.74402 1.00000
  Pa12 Pa 0.37454 0.62546 0.25598 1.00000
  Pa13 Pa 0.87528 0.12472 0.74395 1.00000
  Pa14 Pa 0.87528 0.12472 0.25605 1.00000
  Ti1 Ti 0.62529 0.37471 0.50000 1.00000
  Nb1 Nb 0.12474 0.87526 0.50000 1.00000
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