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Tb2(ZrNb)5

Alexandria ALEX

Alex-ID: agm036729654 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(ZrNb)5
Alex-ID
agm036729654
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.99
ų
Cell a
5.7162
Å
Cell b
5.7162
Å
Cell c
10.8728
Å
α angle
71.37
°
β angle
71.37
°
γ angle
52.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(ZrNb)5
Tb
2.00 · 16.7%
Zr
5.00 · 41.7%
Nb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.1686
eV/atom
Corrected total energy
-100.3311
eV
Raw total energy
-100.3311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0808
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

ZrNb17 Tb Zr

Computed at

2024-10-15 15:17:06.329711

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: agm036729654).

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 agm036729654
data_agm036729654
_cell_length_a     5.71621
_cell_length_b     5.71621
_cell_length_c     10.87278
_cell_angle_alpha  71.37151
_cell_angle_beta   71.37151
_cell_angle_gamma  52.38776
_cell_volume       262.99299
_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 0.93777 0.93777 0.73839 1.00000
  Tb2 Tb 0.06223 0.06223 0.26161 1.00000
  Zr1 Zr 0.80001 0.80001 0.53100 1.00000
  Zr2 Zr 0.25518 0.25518 0.74719 1.00000
  Zr3 Zr 0.74482 0.74482 0.25281 1.00000
  Zr4 Zr 0.19999 0.19999 0.46900 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.33729 0.33729 0.99598 1.00000
  Nb3 Nb 0.42157 0.42157 0.21250 1.00000
  Nb4 Nb 0.57843 0.57843 0.78750 1.00000
  Nb5 Nb 0.66271 0.66271 0.00402 1.00000
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