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Tb4Pr(CuPb)5

Alexandria ALEX

Alex-ID: agm021207751 · Space group: R3m (#160)

Basic Information

Formula
Tb4Pr(CuPb)5
Alex-ID
agm021207751
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
364.09
ų
Cell a
19.2946
Å
Cell b
19.2946
Å
Cell c
19.2946
Å
α angle
13.97
°
β angle
13.97
°
γ angle
13.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr(CuPb)5
Tb
4.00 · 26.7%
Pr
1.00 · 6.7%
Cu
5.00 · 33.3%
Pb
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.3824
eV/atom
Corrected total energy
-68.3902
eV
Raw total energy
-68.3902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4174
eV
DOS at Fermi level
2.8277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

TbCuPb Tb3(PrPb2)2 TbCu5 Pr3Pb4

Computed at

2024-12-06 12:50:51

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: agm021207751).

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 agm021207751
data_agm021207751
_cell_length_a     19.29460
_cell_length_b     19.29460
_cell_length_c     19.29460
_cell_angle_alpha  13.96509
_cell_angle_beta   13.96509
_cell_angle_gamma  13.96509
_cell_volume       364.08910
_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 0.64920 0.64920 0.64920 1.00000
  Tb2 Tb 0.24982 0.24982 0.24982 1.00000
  Tb3 Tb 0.85045 0.85045 0.85045 1.00000
  Tb4 Tb 0.45084 0.45084 0.45084 1.00000
  Pr1 Pr 0.04979 0.04979 0.04979 1.00000
  Cu1 Cu 0.99855 0.99855 0.99855 1.00000
  Cu2 Cu 0.59943 0.59943 0.59943 1.00000
  Cu3 Cu 0.20005 0.20005 0.20005 1.00000
  Cu4 Cu 0.80079 0.80079 0.80079 1.00000
  Cu5 Cu 0.40131 0.40131 0.40131 1.00000
  Pb1 Pb 0.34885 0.34885 0.34885 1.00000
  Pb2 Pb 0.15073 0.15073 0.15073 1.00000
  Pb3 Pb 0.75153 0.75153 0.75153 1.00000
  Pb4 Pb 0.94936 0.94936 0.94936 1.00000
  Pb5 Pb 0.55010 0.55010 0.55010 1.00000
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