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Tb(TiNb4)2

Alexandria ALEX

Alex-ID: agm015124229 · Space group: C2/m (#12)

Basic Information

Formula
Tb(TiNb4)2
Alex-ID
agm015124229
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.47
ų
Cell a
5.5785
Å
Cell b
5.5785
Å
Cell c
8.7715
Å
α angle
85.03
°
β angle
85.03
°
γ angle
49.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TiNb4)2
Tb
1.00 · 9.1%
Ti
2.00 · 18.2%
Nb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0963
eV/atom
Corrected total energy
-99.9209
eV
Raw total energy
-99.9209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3059_spg2

Decomposition

TiNb7 Tb Ti

Computed at

2024-10-15 14:06:10.714842

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: agm015124229).

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 agm015124229
data_agm015124229
_cell_length_a     5.57850
_cell_length_b     5.57850
_cell_length_c     8.77146
_cell_angle_alpha  85.03340
_cell_angle_beta   85.03340
_cell_angle_gamma  49.77622
_cell_volume       207.46512
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.43629 0.43629 0.79750 1.00000
  Ti2 Ti 0.56371 0.56371 0.20250 1.00000
  Nb1 Nb 0.90669 0.90669 0.63338 1.00000
  Nb2 Nb 0.36461 0.36461 0.45811 1.00000
  Nb3 Nb 0.82046 0.82046 0.28390 1.00000
  Nb4 Nb 0.17954 0.17954 0.71610 1.00000
  Nb5 Nb 0.63539 0.63539 0.54189 1.00000
  Nb6 Nb 0.09331 0.09331 0.36662 1.00000
  Nb7 Nb 0.27676 0.27676 0.10077 1.00000
  Nb8 Nb 0.72324 0.72324 0.89923 1.00000
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