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Tb2CdPb4

Alexandria ALEX

Alex-ID: agm005991812 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2CdPb4
Alex-ID
agm005991812
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.57
ų
Cell a
4.7897
Å
Cell b
6.5946
Å
Cell c
6.5946
Å
α angle
94.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CdPb4
Pb
4.00 · 57.1%
Tb
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-27.0526
eV
Raw total energy
-27.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
2.5265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

Tb2CdPb5 Tb2CdPb3

Computed at

2023-09-06 17:22:17

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: agm005991812).

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 agm005991812
data_agm005991812
_cell_length_a     4.78967
_cell_length_b     6.59457
_cell_length_c     6.59457
_cell_angle_alpha  94.77006
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.57356
_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
  Pb1 Pb 0.00000 0.76636 0.76636 1.00000
  Pb2 Pb 0.00000 0.23364 0.23364 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.74290 0.25710 1.00000
  Tb2 Tb 0.00000 0.25710 0.74290 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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