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Tb3Zr2Pb3

Alexandria ALEX

Alex-ID: agm005577181 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb3Zr2Pb3
Alex-ID
agm005577181
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
432.11
ų
Cell a
6.1890
Å
Cell b
8.9789
Å
Cell c
8.9789
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Zr2Pb3
Tb
6.00 · 37.5%
Zr
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.4415
eV/atom
Corrected total energy
-91.3004
eV
Raw total energy
-91.3004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Tb4Zr2Pb5 TbZrPb Tb5Pb3

Computed at

2023-06-06 14:26:12.421912

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: agm005577181).

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 agm005577181
data_agm005577181
_cell_length_a     6.18901
_cell_length_b     8.97890
_cell_length_c     8.97890
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.11397
_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 0.75000 0.24018 0.00000 1.00000
  Tb2 Tb 0.75000 0.75982 0.75982 1.00000
  Tb3 Tb 0.75000 0.00000 0.24018 1.00000
  Tb4 Tb 0.25000 0.75982 1.00000 1.00000
  Tb5 Tb 0.25000 0.24018 0.24018 1.00000
  Tb6 Tb 0.25000 1.00000 0.75982 1.00000
  Zr1 Zr 0.00000 0.33333 0.66667 1.00000
  Zr2 Zr 0.50000 0.66667 0.33333 1.00000
  Zr3 Zr 0.00000 0.66667 0.33333 1.00000
  Zr4 Zr 0.50000 0.33333 0.66667 1.00000
  Pb1 Pb 0.75000 0.60143 1.00000 1.00000
  Pb2 Pb 0.75000 0.39857 0.39857 1.00000
  Pb3 Pb 0.75000 1.00000 0.60143 1.00000
  Pb4 Pb 0.25000 0.39857 0.00000 1.00000
  Pb5 Pb 0.25000 0.60143 0.60143 1.00000
  Pb6 Pb 0.25000 0.00000 0.39857 1.00000
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