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Ti6NbP4

Alexandria ALEX

Alex-ID: agm003661333 · Space group: I-42m (#121)

Basic Information

Formula
Ti6NbP4
Alex-ID
agm003661333
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
184.03
ų
Cell a
6.3617
Å
Cell b
6.3617
Å
Cell c
6.3617
Å
α angle
91.28
°
β angle
119.27
°
γ angle
119.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbP4
Ti
6.00 · 54.5%
Nb
1.00 · 9.1%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3627
eV/atom
Formation energy
-0.7448
eV/atom
Corrected total energy
-87.2719
eV
Raw total energy
-87.2718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6209
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ti27P16 TiNbP Ti3P2

Computed at

2022-04-08 12:32:48.760679

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: agm003661333).

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 agm003661333
data_agm003661333
_cell_length_a     6.36169
_cell_length_b     6.36169
_cell_length_c     6.36169
_cell_angle_alpha  91.27579
_cell_angle_beta   119.26618
_cell_angle_gamma  119.26618
_cell_volume       184.02526
_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 1.00000 0.81546 0.52467 1.00000
  Ti2 Ti 1.00000 0.52467 0.81546 1.00000
  Ti3 Ti 0.70921 0.18454 0.18454 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Ti5 Ti 0.29079 0.47533 0.47533 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.18019 0.63348 1.00000
  P2 P 0.54672 0.36652 0.36652 1.00000
  P3 P 0.00000 0.63348 0.18019 1.00000
  P4 P 0.45328 0.81981 0.81981 1.00000
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