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Tb(Ti4Nb)2

Alexandria ALEX

Alex-ID: agm045686598 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Ti4Nb)2
Alex-ID
agm045686598
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.20
ų
Cell a
7.2789
Å
Cell b
7.2789
Å
Cell c
7.3705
Å
α angle
59.33
°
β angle
59.33
°
γ angle
38.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Ti4Nb)2
Tb
1.00 · 9.1%
Ti
8.00 · 72.7%
Nb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-86.8690
eV
Raw total energy
-86.8690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

TiNb7 Tb Ti

Computed at

2024-10-22 03:56:52.499594

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: agm045686598).

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 agm045686598
data_agm045686598
_cell_length_a     7.27892
_cell_length_b     7.27892
_cell_length_c     7.37048
_cell_angle_alpha  59.33334
_cell_angle_beta   59.33334
_cell_angle_gamma  38.41340
_cell_volume       204.20044
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.39666 0.39666 0.00033 1.00000
  Ti2 Ti 0.70175 0.70175 0.54733 1.00000
  Ti3 Ti 0.84040 0.84040 0.70153 1.00000
  Ti4 Ti 0.95605 0.95605 0.22556 1.00000
  Ti5 Ti 0.15960 0.15960 0.29847 1.00000
  Ti6 Ti 0.29825 0.29825 0.45267 1.00000
  Ti7 Ti 0.60334 0.60334 0.99967 1.00000
  Ti8 Ti 0.04395 0.04395 0.77444 1.00000
  Nb1 Nb 0.79226 0.79226 0.10446 1.00000
  Nb2 Nb 0.20774 0.20774 0.89554 1.00000
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