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Tb(ZrNb3)2

Alexandria ALEX

Alex-ID: agm012623907 · Space group: C2/m (#12)

Basic Information

Formula
Tb(ZrNb3)2
Alex-ID
agm012623907
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.08
ų
Cell a
7.4537
Å
Cell b
7.4537
Å
Cell c
5.6450
Å
α angle
69.97
°
β angle
69.97
°
γ angle
38.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ZrNb3)2
Tb
1.00 · 11.1%
Zr
2.00 · 22.2%
Nb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1469
eV/atom
Corrected total energy
-80.8254
eV
Raw total energy
-80.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_306_spg2

Decomposition

ZrNb17 Tb Zr

Computed at

2024-10-15 14:51:26.082704

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: agm012623907).

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 agm012623907
data_agm012623907
_cell_length_a     7.45373
_cell_length_b     7.45373
_cell_length_c     5.64503
_cell_angle_alpha  69.96959
_cell_angle_beta   69.96959
_cell_angle_gamma  38.53811
_cell_volume       182.08383
_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
  Zr1 Zr 0.87939 0.87939 0.06799 1.00000
  Zr2 Zr 0.12061 0.12061 0.93201 1.00000
  Nb1 Nb 0.76397 0.76397 0.63569 1.00000
  Nb2 Nb 0.23603 0.23603 0.36431 1.00000
  Nb3 Nb 0.33674 0.33674 0.81834 1.00000
  Nb4 Nb 0.44599 0.44599 0.25579 1.00000
  Nb5 Nb 0.55401 0.55401 0.74421 1.00000
  Nb6 Nb 0.66326 0.66326 0.18166 1.00000
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