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TbCdPb2

Alexandria ALEX

Alex-ID: agm005109657 · Space group: R3m (#160)

Basic Information

Formula
TbCdPb2
Alex-ID
agm005109657
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
122.98
ų
Cell a
4.6873
Å
Cell b
4.6873
Å
Cell c
7.0072
Å
α angle
70.46
°
β angle
70.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCdPb2
Tb
1.00 · 25.0%
Cd
1.00 · 25.0%
Pb
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-13.3173
eV
Raw total energy
-13.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Tb2(CdPb)3 Tb2CdPb5

Computed at

2022-07-06 12:57:43.490773

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: agm005109657).

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 agm005109657
data_agm005109657
_cell_length_a     4.68727
_cell_length_b     4.68727
_cell_length_c     7.00725
_cell_angle_alpha  70.46038
_cell_angle_beta   70.46038
_cell_angle_gamma  60.00000
_cell_volume       122.98281
_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 0.67222 0.67222 0.98334 1.00000
  Cd1 Cd 0.49519 0.49519 0.51442 1.00000
  Pb1 Pb 0.08472 0.08472 0.74585 1.00000
  Pb2 Pb 0.24787 0.24787 0.25640 1.00000
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