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Pm(TiPb)6

Alexandria ALEX

Alex-ID: agm024187015 · Space group: Immm (#71)

Basic Information

Formula
Pm(TiPb)6
Alex-ID
agm024187015
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.55
ų
Cell a
7.6356
Å
Cell b
7.6356
Å
Cell c
7.6356
Å
α angle
134.82
°
β angle
98.82
°
γ angle
98.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TiPb)6
Pm
1.00 · 7.7%
Ti
6.00 · 46.2%
Pb
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.1496
eV/atom
Corrected total energy
-76.3146
eV
Raw total energy
-76.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
15.9317
Total magnetisation
1.1345
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

PmPb3 Ti3Pb Pb

Computed at

2025-01-29 17:03:45

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: agm024187015).

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 agm024187015
data_agm024187015
_cell_length_a     7.63560
_cell_length_b     7.63560
_cell_length_c     7.63560
_cell_angle_alpha  134.81639
_cell_angle_beta   98.81816
_cell_angle_gamma  98.15571
_cell_volume       291.55366
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Ti5 Ti 0.74666 0.00000 0.74666 1.00000
  Ti6 Ti 0.25334 0.00000 0.25334 1.00000
  Pb1 Pb 0.66679 0.16679 0.50000 1.00000
  Pb2 Pb 0.33321 0.83321 0.50000 1.00000
  Pb3 Pb 0.31484 0.50000 0.81484 1.00000
  Pb4 Pb 0.68516 0.50000 0.18516 1.00000
  Pb5 Pb 0.16363 0.16363 0.00000 1.00000
  Pb6 Pb 0.83637 0.83637 0.00000 1.00000
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