Navigation

HEAS Data Platform · Materials Science Database

Tm13Pb2

Alexandria ALEX

Alex-ID: agm003286152 · Space group: P-1 (#2)

Basic Information

Formula
Tm13Pb2
Alex-ID
agm003286152
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
444.59
ų
Cell a
6.7590
Å
Cell b
8.3296
Å
Cell c
8.8143
Å
α angle
113.47
°
β angle
77.78
°
γ angle
96.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm13Pb2
Tm
13.00 · 86.7%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-67.0669
eV
Raw total energy
-67.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2363
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Tm5Pb3 Tm

Computed at

2022-01-15 23:13:14.684729

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: agm003286152).

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 agm003286152
data_agm003286152
_cell_length_a     6.75904
_cell_length_b     8.32964
_cell_length_c     8.81429
_cell_angle_alpha  113.47149
_cell_angle_beta   77.78109
_cell_angle_gamma  96.69635
_cell_volume       444.58705
_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 0.68502 0.65895 0.02958 1.00000
  Tm2 Tm 0.31498 0.34105 0.97042 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.26405 0.06042 0.58235 1.00000
  Tm5 Tm 0.73595 0.93958 0.41765 1.00000
  Tm6 Tm 0.12006 0.51877 0.74287 1.00000
  Tm7 Tm 0.87994 0.48123 0.25713 1.00000
  Tm8 Tm 0.37735 0.59188 0.38580 1.00000
  Tm9 Tm 0.62265 0.40812 0.61420 1.00000
  Tm10 Tm 0.47930 0.85667 0.79634 1.00000
  Tm11 Tm 0.52070 0.14333 0.20366 1.00000
  Tm12 Tm 0.80863 0.22592 0.84861 1.00000
  Tm13 Tm 0.19137 0.77408 0.15139 1.00000
  Pb1 Pb 0.93507 0.77068 0.62101 1.00000
  Pb2 Pb 0.06493 0.22932 0.37899 1.00000
Get direct link