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Tm5Pb3

Alexandria ALEX

Alex-ID: agm005287205 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tm5Pb3
Alex-ID
agm005287205
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
451.14
ų
Cell a
8.9377
Å
Cell b
8.9377
Å
Cell c
6.5212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Pb3
Tm
10.00 · 62.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5005
eV/atom
Corrected total energy
-74.9725
eV
Raw total energy
-74.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1088
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Tm5Pb3

Computed at

2023-05-07 10:55:11.994332

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: agm005287205).

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 agm005287205
data_agm005287205
_cell_length_a     8.93768
_cell_length_b     8.93768
_cell_length_c     6.52120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.13700
_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
  Tm1 Tm 0.33333 0.66667 0.50000 1.00000
  Tm2 Tm 0.66667 0.33333 0.50000 1.00000
  Tm3 Tm 0.66667 0.33333 0.00000 1.00000
  Tm4 Tm 0.33333 0.66667 0.00000 1.00000
  Tm5 Tm 0.00000 0.23538 0.75000 1.00000
  Tm6 Tm 0.23538 0.00000 0.75000 1.00000
  Tm7 Tm 0.76462 0.76462 0.75000 1.00000
  Tm8 Tm 0.00000 0.76462 0.25000 1.00000
  Tm9 Tm 0.76462 0.00000 0.25000 1.00000
  Tm10 Tm 0.23538 0.23538 0.25000 1.00000
  Pb1 Pb 0.00000 0.60535 0.75000 1.00000
  Pb2 Pb 0.60535 0.00000 0.75000 1.00000
  Pb3 Pb 0.39465 0.39465 0.75000 1.00000
  Pb4 Pb 0.00000 0.39465 0.25000 1.00000
  Pb5 Pb 0.39465 0.00000 0.25000 1.00000
  Pb6 Pb 0.60535 0.60535 0.25000 1.00000
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