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HEAS Data Platform · Materials Science Database

TbPm7Pb4

Alexandria ALEX

Alex-ID: agm003669366 · Space group: C2/m (#12)

Basic Information

Formula
TbPm7Pb4
Alex-ID
agm003669366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.24
ų
Cell a
5.9426
Å
Cell b
9.6230
Å
Cell c
7.8351
Å
α angle
78.03
°
β angle
67.71
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm7Pb4
Tb
1.00 · 8.3%
Pm
7.00 · 58.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3364
eV/atom
Formation energy
-0.1519
eV/atom
Corrected total energy
-54.5431
eV
Raw total energy
-54.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
10.8843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tb2(PmPb)3 Pm5Pb3 Pm

Computed at

2022-04-20 13:35:05.270833

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: agm003669366).

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 agm003669366
data_agm003669366
_cell_length_a     5.94261
_cell_length_b     9.62296
_cell_length_c     7.83507
_cell_angle_alpha  78.02526
_cell_angle_beta   67.71391
_cell_angle_gamma  72.01473
_cell_volume       392.24012
_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
  Pm1 Pm 0.79080 0.89029 0.52810 1.00000
  Pm2 Pm 0.20920 0.10971 0.47190 1.00000
  Pm3 Pm 0.05453 0.62634 0.26460 1.00000
  Pm4 Pm 0.94547 0.37366 0.73540 1.00000
  Pm5 Pm 0.30174 0.62366 0.77286 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.69826 0.37634 0.22714 1.00000
  Pb1 Pb 0.56519 0.23965 0.62997 1.00000
  Pb2 Pb 0.43481 0.76035 0.37003 1.00000
  Pb3 Pb 0.69991 0.67126 0.92893 1.00000
  Pb4 Pb 0.30009 0.32874 0.07107 1.00000
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