Navigation

HEAS Data Platform · Materials Science Database

SmTm5Pb6

Alexandria ALEX

Alex-ID: agm006116834 · Space group: P2/m (#10)

Basic Information

Formula
SmTm5Pb6
Alex-ID
agm006116834
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.61
ų
Cell a
5.6837
Å
Cell b
9.5007
Å
Cell c
7.1022
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm5Pb6
Pb
6.00 · 50.0%
Tm
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.3827
eV/atom
Corrected total energy
-53.9236
eV
Raw total energy
-53.9236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
12.5022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_74_spg10

Decomposition

Sm2Tm3Pb4 TmPb Sm2Pb5

Computed at

2023-09-18 20:52:59.338095

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: agm006116834).

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 agm006116834
data_agm006116834
_cell_length_a     5.68368
_cell_length_b     9.50066
_cell_length_c     7.10224
_cell_angle_alpha  89.99693
_cell_angle_beta   90.00679
_cell_angle_gamma  60.44416
_cell_volume       333.60733
_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 0.82932 0.33699 0.25253 1.00000
  Pb2 Pb 0.82942 0.33694 0.74745 1.00000
  Pb3 Pb 0.50004 0.99998 0.74457 1.00000
  Pb4 Pb 0.49996 0.00002 0.25543 1.00000
  Pb5 Pb 0.17058 0.66306 0.25255 1.00000
  Pb6 Pb 0.17068 0.66301 0.74747 1.00000
  Tm1 Tm 0.66469 0.66747 0.49999 1.00000
  Tm2 Tm 0.32814 0.33218 0.00001 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.67186 0.66782 0.99999 1.00000
  Tm5 Tm 0.33531 0.33253 0.50001 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link