Navigation

HEAS Data Platform · Materials Science Database

Sm6Tc2Pb

Alexandria ALEX

Alex-ID: agm005707224 · Space group: Immm (#71)

Basic Information

Formula
Sm6Tc2Pb
Alex-ID
agm005707224
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.94
ų
Cell a
8.7508
Å
Cell b
8.7508
Å
Cell c
8.7508
Å
α angle
104.48
°
β angle
111.98
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tc2Pb
Sm
12.00 · 66.7%
Tc
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.1385
eV/atom
Corrected total energy
-108.0552
eV
Raw total energy
-108.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.0873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

SmTc2 Sm5Pb3 Sm

Computed at

2023-07-09 18:52:06.949539

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: agm005707224).

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 agm005707224
data_agm005707224
_cell_length_a     8.75078
_cell_length_b     8.75078
_cell_length_c     8.75078
_cell_angle_alpha  104.47728
_cell_angle_beta   111.98125
_cell_angle_gamma  112.06762
_cell_volume       512.93795
_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
  Sm1 Sm 0.47604 0.28350 0.19254 1.00000
  Sm2 Sm 0.52396 0.71650 0.80746 1.00000
  Sm3 Sm 0.90905 0.71650 0.19254 1.00000
  Sm4 Sm 0.09095 0.28350 0.80746 1.00000
  Sm5 Sm 0.21691 0.76337 0.98028 1.00000
  Sm6 Sm 0.78309 0.23663 0.01972 1.00000
  Sm7 Sm 0.78309 0.76337 0.54645 1.00000
  Sm8 Sm 0.21691 0.23663 0.45355 1.00000
  Sm9 Sm 0.29810 0.98206 0.68396 1.00000
  Sm10 Sm 0.70190 0.01794 0.31604 1.00000
  Sm11 Sm 0.70190 0.38586 0.68396 1.00000
  Sm12 Sm 0.29810 0.61414 0.31604 1.00000
  Tc1 Tc 0.50000 0.38753 0.88753 1.00000
  Tc2 Tc 0.50000 0.61247 0.11247 1.00000
  Tc3 Tc 0.37392 0.00000 0.37392 1.00000
  Tc4 Tc 0.62608 1.00000 0.62608 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link