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TbZrBi

Alexandria ALEX

Alex-ID: agm005701477 · Space group: P4/nmm (#129)

Basic Information

Formula
TbZrBi
Alex-ID
agm005701477
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
162.15
ų
Cell a
4.3926
Å
Cell b
4.3926
Å
Cell c
8.4035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrBi
Tb
2.00 · 33.3%
Zr
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-37.4916
eV
Raw total energy
-37.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
5.3295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Zr TbBi

Computed at

2023-06-18 15:20:39.914082

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: agm005701477).

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 agm005701477
data_agm005701477
_cell_length_a     4.39262
_cell_length_b     4.39262
_cell_length_c     8.40346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.14550
_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 0.50000 0.84864 1.00000
  Tb2 Tb 0.50000 0.00000 0.15136 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.23340 1.00000
  Bi2 Bi 0.50000 0.00000 0.76660 1.00000
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