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Ta(Ti3P2)2

Alexandria ALEX

Alex-ID: agm003661332 · Space group: I-42m (#121)

Basic Information

Formula
Ta(Ti3P2)2
Alex-ID
agm003661332
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
183.17
ų
Cell a
6.3545
Å
Cell b
6.3545
Å
Cell c
6.3545
Å
α angle
91.13
°
β angle
119.35
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Ti3P2)2
Ta
1.00 · 9.1%
Ti
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3647
eV/atom
Formation energy
-0.7193
eV/atom
Corrected total energy
-88.7743
eV
Raw total energy
-88.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0695
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ti12P7 Ta2P

Computed at

2022-04-08 12:33:26.447411

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: agm003661332).

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 agm003661332
data_agm003661332
_cell_length_a     6.35446
_cell_length_b     6.35446
_cell_length_c     6.35446
_cell_angle_alpha  91.12717
_cell_angle_beta   119.35137
_cell_angle_gamma  119.35137
_cell_volume       183.17497
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 1.00000 0.81794 0.52720 1.00000
  Ti2 Ti 1.00000 0.52720 0.81794 1.00000
  Ti3 Ti 0.70926 0.18206 0.18206 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Ti5 Ti 0.29074 0.47280 0.47280 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.18192 0.63601 1.00000
  P2 P 0.54591 0.36399 0.36399 1.00000
  P3 P 0.00000 0.63601 0.18192 1.00000
  P4 P 0.45409 0.81808 0.81808 1.00000
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