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Tb2Ga2Pb

Alexandria ALEX

Alex-ID: agm005904591 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Ga2Pb
Alex-ID
agm005904591
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.32
ų
Cell a
3.5558
Å
Cell b
4.4135
Å
Cell c
7.9172
Å
α angle
106.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga2Pb
Tb
2.00 · 40.0%
Ga
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.5776
eV/atom
Corrected total energy
-21.9198
eV
Raw total energy
-21.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
1.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

TbGa2 TbPb

Computed at

2023-08-03 17:14:09.057592

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: agm005904591).

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 agm005904591
data_agm005904591
_cell_length_a     3.55579
_cell_length_b     4.41349
_cell_length_c     7.91718
_cell_angle_alpha  106.18432
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.32392
_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 0.50000 0.62656 0.25311 1.00000
  Tb2 Tb 0.50000 0.37344 0.74689 1.00000
  Ga1 Ga 0.00000 0.20404 0.40807 1.00000
  Ga2 Ga 0.00000 0.79596 0.59193 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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