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Pm4TlPb3

Alexandria ALEX

Alex-ID: agm005998082 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4TlPb3
Alex-ID
agm005998082
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.97
ų
Cell a
5.1062
Å
Cell b
5.1061
Å
Cell c
9.7370
Å
α angle
105.02
°
β angle
105.04
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4TlPb3
Pb
3.00 · 37.5%
Tl
1.00 · 12.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-36.3221
eV
Raw total energy
-36.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.3742
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pm2TlPb3 Pm5Pb4 PmTl3

Computed at

2023-10-20 02:23:25

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: agm005998082).

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 agm005998082
data_agm005998082
_cell_length_a     5.10615
_cell_length_b     5.10610
_cell_length_c     9.73703
_cell_angle_alpha  105.02385
_cell_angle_beta   105.03561
_cell_angle_gamma  90.60182
_cell_volume       235.97266
_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
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.74977 0.24984 0.49988 1.00000
  Pb3 Pb 0.25023 0.75016 0.50012 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.37636 0.37634 0.75103 1.00000
  Pm2 Pm 0.62364 0.62366 0.24897 1.00000
  Pm3 Pm 0.12357 0.12363 0.24897 1.00000
  Pm4 Pm 0.87643 0.87637 0.75103 1.00000
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