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TbZr2Nb5

Alexandria ALEX

Alex-ID: agm043540134 · Space group: Fmm2 (#42)

Basic Information

Formula
TbZr2Nb5
Alex-ID
agm043540134
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
165.52
ų
Cell a
6.8692
Å
Cell b
6.0683
Å
Cell c
5.9167
Å
α angle
69.93
°
β angle
56.07
°
γ angle
54.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZr2Nb5
Tb
1.00 · 12.5%
Zr
2.00 · 25.0%
Nb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
0.2237
eV/atom
Corrected total energy
-70.2874
eV
Raw total energy
-70.2874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
10.9269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_500_spg107

Decomposition

ZrNb17 Tb Zr

Computed at

2024-10-15 15:02:01.228812

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: agm043540134).

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 agm043540134
data_agm043540134
_cell_length_a     6.86924
_cell_length_b     6.06831
_cell_length_c     5.91667
_cell_angle_alpha  69.92777
_cell_angle_beta   56.07267
_cell_angle_gamma  53.99956
_cell_volume       165.51738
_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 0.79181 0.79181 0.20819 1.00000
  Zr1 Zr 0.27006 0.76224 0.23776 1.00000
  Zr2 Zr 0.76224 0.27006 0.72994 1.00000
  Nb1 Nb 0.75318 0.75318 0.74682 1.00000
  Nb2 Nb 0.81731 0.29183 0.18269 1.00000
  Nb3 Nb 0.29183 0.81731 0.70817 1.00000
  Nb4 Nb 0.25318 0.25318 0.24682 1.00000
  Nb5 Nb 0.28230 0.28230 0.71770 1.00000
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