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Tb2Pm2Pb

Alexandria ALEX

Alex-ID: agm003406435 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pm2Pb
Alex-ID
agm003406435
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.00
ų
Cell a
4.4295
Å
Cell b
4.4295
Å
Cell c
9.2131
Å
α angle
103.91
°
β angle
103.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Pb
Tb
2.00 · 40.0%
Pm
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4833
eV/atom
Formation energy
0.1856
eV/atom
Corrected total energy
-21.5462
eV
Raw total energy
-21.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.7313
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tb5Pm3 Tb2(PmPb)3 Pm

Computed at

2022-02-11 17:04:09.804817

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: agm003406435).

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 agm003406435
data_agm003406435
_cell_length_a     4.42952
_cell_length_b     4.42952
_cell_length_c     9.21314
_cell_angle_alpha  103.90964
_cell_angle_beta   103.90964
_cell_angle_gamma  90.00000
_cell_volume       170.00063
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.41255 0.41255 0.82510 1.00000
  Pm2 Pm 0.58745 0.58745 0.17490 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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