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TbZrNb6

Alexandria ALEX

Alex-ID: agm070052625 · Space group: Amm2 (#38)

Basic Information

Formula
TbZrNb6
Alex-ID
agm070052625
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
160.72
ų
Cell a
6.4095
Å
Cell b
6.4095
Å
Cell c
4.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrNb6
Tb
1.00 · 12.5%
Zr
1.00 · 12.5%
Nb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
0.3033
eV/atom
Corrected total energy
-71.1722
eV
Raw total energy
-71.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

ZrNb17 Tb Zr

Computed at

2024-10-23 01:33:16.964914

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: agm070052625).

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 agm070052625
data_agm070052625
_cell_length_a     6.40949
_cell_length_b     6.40949
_cell_length_c     4.96532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.01000
_cell_volume       160.71882
_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 0.18223 0.81777 0.00000 1.00000
  Zr1 Zr 0.32441 0.67559 0.50000 1.00000
  Nb1 Nb 0.18613 0.31427 0.00000 1.00000
  Nb2 Nb 0.68573 0.81387 0.00000 1.00000
  Nb3 Nb 0.68021 0.31979 0.00000 1.00000
  Nb4 Nb 0.32181 0.19489 0.50000 1.00000
  Nb5 Nb 0.80511 0.67819 0.50000 1.00000
  Nb6 Nb 0.81431 0.18569 0.50000 1.00000
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