Navigation

HEAS Data Platform · Materials Science Database

Tb3MgPb2

Alexandria ALEX

Alex-ID: agm034807338 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3MgPb2
Alex-ID
agm034807338
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.73
ų
Cell a
8.0341
Å
Cell b
8.0341
Å
Cell c
4.3506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3MgPb2
Tb
3.00 · 50.0%
Mg
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.3835
eV/atom
Corrected total energy
-25.2091
eV
Raw total energy
-25.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8238
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Tb5Pb3 TbMg3 TbMgPb

Computed at

2025-04-14 03:26:13

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: agm034807338).

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 agm034807338
data_agm034807338
_cell_length_a     8.03410
_cell_length_b     8.03410
_cell_length_c     4.35063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.57773
_cell_volume       166.73118
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.67082 0.32918 0.00000 1.00000
  Tb3 Tb 0.32918 0.67082 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.15622 0.84378 0.50000 1.00000
  Pb2 Pb 0.84378 0.15622 0.50000 1.00000
Get direct link