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HEAS Data Platform · Materials Science Database

Pm5TmPb6

Alexandria ALEX

Alex-ID: agm006116883 · Space group: Immm (#71)

Basic Information

Formula
Pm5TmPb6
Alex-ID
agm006116883
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.52
ų
Cell a
5.0238
Å
Cell b
9.1325
Å
Cell c
9.2685
Å
α angle
119.52
°
β angle
105.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5TmPb6
Pb
6.00 · 50.0%
Tm
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-56.2543
eV
Raw total energy
-56.2543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
11.4840
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm2Tm3Pb4 Pm5Pb4 PmPb2

Computed at

2023-09-03 10:33:35.970020

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: agm006116883).

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 agm006116883
data_agm006116883
_cell_length_a     5.02377
_cell_length_b     9.13250
_cell_length_c     9.26849
_cell_angle_alpha  119.51524
_cell_angle_beta   105.77625
_cell_angle_gamma  90.00201
_cell_volume       351.52308
_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 0.16542 0.41431 0.33089 1.00000
  Pb2 Pb 0.16536 0.91658 0.33089 1.00000
  Pb3 Pb 0.50005 0.24780 1.00000 1.00000
  Pb4 Pb 0.49995 0.75220 0.00000 1.00000
  Pb5 Pb 0.83464 0.08342 0.66911 1.00000
  Pb6 Pb 0.83458 0.58569 0.66911 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33687 0.83674 0.67348 1.00000
  Pm2 Pm 0.66678 0.66685 0.33369 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.33322 0.33315 0.66631 1.00000
  Pm5 Pm 0.66313 0.16326 0.32652 1.00000
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