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Tb4Dy(CuPb)5

Alexandria ALEX

Alex-ID: agm021344934 · Space group: R3m (#160)

Basic Information

Formula
Tb4Dy(CuPb)5
Alex-ID
agm021344934
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
357.46
ų
Cell a
19.1598
Å
Cell b
19.1598
Å
Cell c
19.1598
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy(CuPb)5
Tb
4.00 · 26.7%
Dy
1.00 · 6.7%
Cu
5.00 · 33.3%
Pb
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-68.2060
eV
Raw total energy
-68.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5478
eV
DOS at Fermi level
2.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

TbDy(CuPb)2 TbCuPb

Computed at

2025-01-02 10:04:23

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: agm021344934).

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 agm021344934
data_agm021344934
_cell_length_a     19.15984
_cell_length_b     19.15984
_cell_length_c     19.15984
_cell_angle_alpha  13.98390
_cell_angle_beta   13.98390
_cell_angle_gamma  13.98390
_cell_volume       357.46051
_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 0.65009 0.65009 0.65009 1.00000
  Tb2 Tb 0.25004 0.25004 0.25004 1.00000
  Tb3 Tb 0.84997 0.84997 0.84997 1.00000
  Tb4 Tb 0.44992 0.44992 0.44992 1.00000
  Dy1 Dy 0.05002 0.05002 0.05002 1.00000
  Cu1 Cu 0.00011 0.00011 0.00011 1.00000
  Cu2 Cu 0.60002 0.60002 0.60002 1.00000
  Cu3 Cu 0.19995 0.19995 0.19995 1.00000
  Cu4 Cu 0.79987 0.79987 0.79987 1.00000
  Cu5 Cu 0.39981 0.39981 0.39981 1.00000
  Pb1 Pb 0.35022 0.35022 0.35022 1.00000
  Pb2 Pb 0.15005 0.15005 0.15005 1.00000
  Pb3 Pb 0.74996 0.74996 0.74996 1.00000
  Pb4 Pb 0.95020 0.95020 0.95020 1.00000
  Pb5 Pb 0.55013 0.55013 0.55013 1.00000
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