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Pm6TlPb5

Alexandria ALEX

Alex-ID: agm006111610 · Space group: Cmmm (#65)

Basic Information

Formula
Pm6TlPb5
Alex-ID
agm006111610
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
355.64
ų
Cell a
5.1059
Å
Cell b
9.0602
Å
Cell c
8.0869
Å
α angle
90.00
°
β angle
71.92
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlPb5
Pb
5.00 · 41.7%
Tl
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.4900
eV/atom
Corrected total energy
-55.2921
eV
Raw total energy
-55.2921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7104
Total magnetisation
0.0196
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pm2TlPb3 Pm5Pb4 PmTl3

Computed at

2023-09-18 03:36:39.082322

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: agm006111610).

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 agm006111610
data_agm006111610
_cell_length_a     5.10594
_cell_length_b     9.06024
_cell_length_c     8.08689
_cell_angle_alpha  90.00414
_cell_angle_beta   71.92419
_cell_angle_gamma  90.01399
_cell_volume       355.64475
_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 0.66717 0.50000 0.66555 1.00000
  Pb2 Pb 0.33554 0.00000 0.32855 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.66446 1.00000 0.67145 1.00000
  Pb5 Pb 0.33283 0.50000 0.33445 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.83341 0.75274 0.33312 1.00000
  Pm2 Pm 0.83341 0.24726 0.33312 1.00000
  Pm3 Pm 0.50000 0.24868 1.00000 1.00000
  Pm4 Pm 0.50000 0.75132 0.00000 1.00000
  Pm5 Pm 0.16659 0.75274 0.66688 1.00000
  Pm6 Pm 0.16659 0.24726 0.66688 1.00000
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