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Tb(TiNb2)2

Alexandria ALEX

Alex-ID: agm036625942 · Space group: C2/m (#12)

Basic Information

Formula
Tb(TiNb2)2
Alex-ID
agm036625942
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.38
ų
Cell a
2.9307
Å
Cell b
2.9307
Å
Cell c
16.7111
Å
α angle
85.50
°
β angle
85.50
°
γ angle
109.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TiNb2)2
Tb
1.00 · 14.3%
Ti
2.00 · 28.6%
Nb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
0.1580
eV/atom
Corrected total energy
-59.5953
eV
Raw total energy
-59.5953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

TiNb7 Tb Ti

Computed at

2024-10-22 20:23:52.843627

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: agm036625942).

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 agm036625942
data_agm036625942
_cell_length_a     2.93072
_cell_length_b     2.93072
_cell_length_c     16.71109
_cell_angle_alpha  85.50480
_cell_angle_beta   85.50480
_cell_angle_gamma  109.10939
_cell_volume       134.37978
_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 0.50000 1.00000
  Ti1 Ti 0.19420 0.19420 0.20304 1.00000
  Ti2 Ti 0.80580 0.80580 0.79696 1.00000
  Nb1 Nb 0.25974 0.25974 0.93266 1.00000
  Nb2 Nb 0.74026 0.74026 0.06734 1.00000
  Nb3 Nb 0.61112 0.61112 0.33389 1.00000
  Nb4 Nb 0.38888 0.38888 0.66611 1.00000
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