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TbInPb

Alexandria ALEX

Alex-ID: agm005657541 · Space group: Cmcm (#63)

Basic Information

Formula
TbInPb
Alex-ID
agm005657541
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.65
ų
Cell a
5.7023
Å
Cell b
4.6753
Å
Cell c
6.9985
Å
α angle
90.00
°
β angle
90.02
°
γ angle
114.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbInPb
Tb
2.00 · 33.3%
In
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-23.8423
eV
Raw total energy
-23.8423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
3.9267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

TbInPb

Computed at

2023-06-17 17:09:13.847133

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: agm005657541).

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 agm005657541
data_agm005657541
_cell_length_a     5.70232
_cell_length_b     4.67534
_cell_length_c     6.99853
_cell_angle_alpha  89.99949
_cell_angle_beta   90.01700
_cell_angle_gamma  114.59766
_cell_volume       169.65078
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  In1 In 0.69250 0.84703 0.24982 1.00000
  In2 In 0.30750 0.15297 0.75018 1.00000
  Pb1 Pb 0.67724 0.83960 0.74986 1.00000
  Pb2 Pb 0.32276 0.16040 0.25014 1.00000
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