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TbHo(CuPb)2

Alexandria ALEX

Alex-ID: agm012622366 · Space group: R3m (#160)

Basic Information

Formula
TbHo(CuPb)2
Alex-ID
agm012622366
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
142.11
ų
Cell a
8.0530
Å
Cell b
8.0530
Å
Cell c
8.0530
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo(CuPb)2
Tb
1.00 · 16.7%
Ho
1.00 · 16.7%
Cu
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4080
eV/atom
Corrected total energy
-27.2679
eV
Raw total energy
-27.2679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6076
eV
DOS at Fermi level
1.2097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

HoCuPb TbCuPb

Computed at

2024-12-10 17:17:10

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: agm012622366).

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 agm012622366
data_agm012622366
_cell_length_a     8.05298
_cell_length_b     8.05298
_cell_length_c     8.05298
_cell_angle_alpha  33.55453
_cell_angle_beta   33.55453
_cell_angle_gamma  33.55453
_cell_volume       142.11406
_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 0.37513 0.37513 0.37513 1.00000
  Ho1 Ho 0.87508 0.87508 0.87508 1.00000
  Cu1 Cu 0.99962 0.99962 0.99962 1.00000
  Cu2 Cu 0.50047 0.50047 0.50047 1.00000
  Pb1 Pb 0.12532 0.12532 0.12532 1.00000
  Pb2 Pb 0.62453 0.62453 0.62453 1.00000
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