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Pm8Tm2Pb

Alexandria ALEX

Alex-ID: agm003533931 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Tm2Pb
Alex-ID
agm003533931
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.40
ų
Cell a
5.0091
Å
Cell b
8.0873
Å
Cell c
9.4989
Å
α angle
105.10
°
β angle
105.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Tm2Pb
Pm
8.00 · 72.7%
Tm
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-51.5438
eV
Raw total energy
-51.5438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
15.4959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

PmTm2 Pm5Pb3 Pm

Computed at

2022-03-17 05:22:19.261160

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: agm003533931).

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 agm003533931
data_agm003533931
_cell_length_a     5.00909
_cell_length_b     8.08732
_cell_length_c     9.49894
_cell_angle_alpha  105.09819
_cell_angle_beta   105.28768
_cell_angle_gamma  90.00000
_cell_volume       357.39729
_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 0.40871 0.55626 0.81742 1.00000
  Pm2 Pm 0.67935 0.90719 0.35871 1.00000
  Pm3 Pm 0.86210 0.81865 0.72420 1.00000
  Pm4 Pm 0.95558 0.27204 0.91116 1.00000
  Pm5 Pm 0.13790 0.18135 0.27580 1.00000
  Pm6 Pm 0.32065 0.09281 0.64129 1.00000
  Pm7 Pm 0.59129 0.44374 0.18258 1.00000
  Pm8 Pm 0.04442 0.72796 0.08884 1.00000
  Tm1 Tm 0.77562 0.36757 0.55124 1.00000
  Tm2 Tm 0.22438 0.63243 0.44876 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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