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Ta4Ti4Nb3

Alexandria ALEX

Alex-ID: agm009489501 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Ti4Nb3
Alex-ID
agm009489501
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.93
ų
Cell a
14.9892
Å
Cell b
14.9892
Å
Cell c
2.8719
Å
α angle
84.44
°
β angle
84.44
°
γ angle
17.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti4Nb3
Ta
4.00 · 36.4%
Ti
4.00 · 36.4%
Nb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-108.8719
eV
Raw total energy
-108.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Ta2Nb Ti TaNb4

Computed at

2024-10-22 03:12:35.602372

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: agm009489501).

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 agm009489501
data_agm009489501
_cell_length_a     14.98915
_cell_length_b     14.98915
_cell_length_c     2.87190
_cell_angle_alpha  84.43670
_cell_angle_beta   84.43670
_cell_angle_gamma  17.76536
_cell_volume       195.92627
_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 0.18394 0.18394 0.54434 1.00000
  Ta2 Ta 0.54593 0.54593 0.65162 1.00000
  Ta3 Ta 0.45407 0.45407 0.34838 1.00000
  Ta4 Ta 0.81606 0.81606 0.45566 1.00000
  Ti1 Ti 0.72606 0.72606 0.05866 1.00000
  Ti2 Ti 0.90773 0.90773 0.77561 1.00000
  Ti3 Ti 0.09227 0.09227 0.22439 1.00000
  Ti4 Ti 0.27394 0.27394 0.94134 1.00000
  Nb1 Nb 0.63612 0.63612 0.86461 1.00000
  Nb2 Nb 0.36388 0.36388 0.13539 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
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