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Tb2TiNb9

Alexandria ALEX

Alex-ID: agm045153206 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2TiNb9
Alex-ID
agm045153206
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.85
ų
Cell a
4.7956
Å
Cell b
4.7956
Å
Cell c
10.1684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TiNb9
Tb
2.00 · 16.7%
Ti
1.00 · 8.3%
Nb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2512
eV/atom
Formation energy
0.2361
eV/atom
Corrected total energy
-104.9546
eV
Raw total energy
-104.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3151
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TiNb7 TiNb11 Tb

Computed at

2024-10-22 23:11:57.130907

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: agm045153206).

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 agm045153206
data_agm045153206
_cell_length_a     4.79561
_cell_length_b     4.79561
_cell_length_c     10.16839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.85157
_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 0.32228 1.00000
  Tb2 Tb 0.00000 0.00000 0.67772 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.33516 1.00000
  Nb3 Nb 0.50000 0.50000 0.66484 1.00000
  Nb4 Nb 0.50000 0.00000 0.15108 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.00000 0.84892 1.00000
  Nb7 Nb 0.00000 0.50000 0.15108 1.00000
  Nb8 Nb 0.00000 0.50000 0.50000 1.00000
  Nb9 Nb 0.00000 0.50000 0.84892 1.00000
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