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Tb2InPb2

Alexandria ALEX

Alex-ID: agm005890510 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2InPb2
Alex-ID
agm005890510
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
317.48
ų
Cell a
3.5745
Å
Cell b
5.1096
Å
Cell c
17.3827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2InPb2
Tb
4.00 · 40.0%
In
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-40.4834
eV
Raw total energy
-40.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4600
Total magnetisation
0.0244
μB

Additional Information

Prototype ID

AB2C2_937_spg38

Decomposition

TbInPb TbPb

Computed at

2023-08-03 19:44:49.920300

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: agm005890510).

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 agm005890510
data_agm005890510
_cell_length_a     3.57449
_cell_length_b     5.10955
_cell_length_c     17.38270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.47883
_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 0.00000 0.50122 0.31900 1.00000
  Tb2 Tb 0.00000 0.49878 0.68100 1.00000
  Tb3 Tb 0.00000 0.00122 0.18100 1.00000
  Tb4 Tb 0.00000 0.99878 0.81900 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50119 0.13591 1.00000
  Pb2 Pb 0.50000 0.49881 0.86409 1.00000
  Pb3 Pb 0.50000 0.00119 0.36409 1.00000
  Pb4 Pb 0.50000 0.99881 0.63591 1.00000
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