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TbZrNb14

Alexandria ALEX

Alex-ID: agm066961908 · Space group: Cmmm (#65)

Basic Information

Formula
TbZrNb14
Alex-ID
agm066961908
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.82
ų
Cell a
5.9107
Å
Cell b
5.9107
Å
Cell c
9.3614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrNb14
Tb
1.00 · 6.3%
Zr
1.00 · 6.3%
Nb
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-152.6847
eV
Raw total energy
-152.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

ZrNb17 Tb Zr

Computed at

2024-10-23 01:32:13.964955

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: agm066961908).

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 agm066961908
data_agm066961908
_cell_length_a     5.91074
_cell_length_b     5.91074
_cell_length_c     9.36141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.25197
_cell_volume       304.81630
_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 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  Nb5 Nb 0.00000 0.50000 0.00000 1.00000
  Nb6 Nb 0.00000 0.50000 0.50000 1.00000
  Nb7 Nb 0.75249 0.75249 0.26832 1.00000
  Nb8 Nb 0.75249 0.75249 0.73168 1.00000
  Nb9 Nb 0.24751 0.24751 0.26832 1.00000
  Nb10 Nb 0.24751 0.24751 0.73168 1.00000
  Nb11 Nb 0.75071 0.24929 0.25327 1.00000
  Nb12 Nb 0.75071 0.24929 0.74673 1.00000
  Nb13 Nb 0.24929 0.75071 0.25327 1.00000
  Nb14 Nb 0.24929 0.75071 0.74673 1.00000
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