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Tb4BiPbC

Alexandria ALEX

Alex-ID: agm068043449 · Space group: I4mm (#107)

Basic Information

Formula
Tb4BiPbC
Alex-ID
agm068043449
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
191.52
ų
Cell a
8.7508
Å
Cell b
8.7508
Å
Cell c
8.7508
Å
α angle
147.62
°
β angle
147.62
°
γ angle
46.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4BiPbC
Tb
4.00 · 57.1%
Bi
1.00 · 14.3%
Pb
1.00 · 14.3%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-39.5156
eV
Raw total energy
-39.5156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1396_spg107

Decomposition

Tb3PbC TbBi

Computed at

2025-02-28 12:00:32

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: agm068043449).

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 agm068043449
data_agm068043449
_cell_length_a     8.75082
_cell_length_b     8.75082
_cell_length_c     8.75082
_cell_angle_alpha  147.61789
_cell_angle_beta   147.61789
_cell_angle_gamma  46.44976
_cell_volume       191.52213
_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 0.49835 0.99835 0.50000 1.00000
  Tb2 Tb 0.99835 0.49835 0.50000 1.00000
  Tb3 Tb 0.84469 0.84469 0.00000 1.00000
  Tb4 Tb 0.15501 0.15501 0.00000 1.00000
  Bi1 Bi 0.64388 0.64388 0.00000 1.00000
  Pb1 Pb 0.35659 0.35659 0.00000 1.00000
  C1 C 0.00240 0.00240 0.00000 1.00000
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