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Ta4Ti5Nb4

Alexandria ALEX

Alex-ID: agm031979616 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Ti5Nb4
Alex-ID
agm031979616
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.20
ų
Cell a
7.1682
Å
Cell b
7.1682
Å
Cell c
8.5570
Å
α angle
60.72
°
β angle
60.72
°
γ angle
37.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti5Nb4
Ta
4.00 · 30.8%
Ti
5.00 · 38.5%
Nb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
0.0331
eV/atom
Corrected total energy
-126.7332
eV
Raw total energy
-126.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
23.9201
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A4B4C5_23_spg12

Decomposition

Ta2Nb Ti TaNb4

Computed at

2024-10-22 03:34:39.273266

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: agm031979616).

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 agm031979616
data_agm031979616
_cell_length_a     7.16817
_cell_length_b     7.16817
_cell_length_c     8.55704
_cell_angle_alpha  60.72370
_cell_angle_beta   60.72370
_cell_angle_gamma  37.90289
_cell_volume       231.20073
_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 0.77300 0.77300 0.06900 1.00000
  Ta2 Ta 0.22700 0.22700 0.93100 1.00000
  Ta3 Ta 0.84844 0.84844 0.38149 1.00000
  Ta4 Ta 0.15156 0.15156 0.61851 1.00000
  Ti1 Ti 0.69360 0.69360 0.77148 1.00000
  Ti2 Ti 0.30640 0.30640 0.22852 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.53818 0.53818 0.15802 1.00000
  Ti5 Ti 0.46182 0.46182 0.84198 1.00000
  Nb1 Nb 0.92337 0.92337 0.69256 1.00000
  Nb2 Nb 0.62014 0.62014 0.45393 1.00000
  Nb3 Nb 0.07663 0.07663 0.30744 1.00000
  Nb4 Nb 0.37986 0.37986 0.54607 1.00000
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