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TaTiNb4

Alexandria ALEX

Alex-ID: agm090537522 · Space group: P2/m (#10)

Basic Information

Formula
TaTiNb4
Alex-ID
agm090537522
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
108.16
ų
Cell a
2.8321
Å
Cell b
4.6874
Å
Cell c
8.1479
Å
α angle
90.00
°
β angle
90.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTiNb4
Ta
1.00 · 16.7%
Ti
1.00 · 16.7%
Nb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-60.0899
eV
Raw total energy
-60.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1160
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_688_spg10

Decomposition

Ti TaNb4

Computed at

2025-04-14 00:30:17

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: agm090537522).

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 agm090537522
data_agm090537522
_cell_length_a     2.83209
_cell_length_b     4.68740
_cell_length_c     8.14794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.28734
_cell_angle_gamma  90.00000
_cell_volume       108.16352
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.14063 0.50000 0.83474 1.00000
  Nb2 Nb 0.85937 0.50000 0.16526 1.00000
  Nb3 Nb 0.85222 0.00000 0.66887 1.00000
  Nb4 Nb 0.14778 0.00000 0.33113 1.00000
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