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Sm3(TmPb2)2

Alexandria ALEX

Alex-ID: agm005691385 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(TmPb2)2
Alex-ID
agm005691385
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.87
ų
Cell a
5.0613
Å
Cell b
6.8761
Å
Cell c
8.5560
Å
α angle
104.95
°
β angle
107.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(TmPb2)2
Sm
3.00 · 33.3%
Tm
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-41.9315
eV
Raw total energy
-41.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Sm5Pb4 Sm2Tm3Pb4

Computed at

2023-06-28 20:04:18.819539

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: agm005691385).

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 agm005691385
data_agm005691385
_cell_length_a     5.06131
_cell_length_b     6.87606
_cell_length_c     8.55596
_cell_angle_alpha  104.94998
_cell_angle_beta   107.20405
_cell_angle_gamma  90.00015
_cell_volume       273.87203
_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 0.11783 0.58501 0.23566 1.00000
  Sm2 Sm 0.88217 0.41499 0.76434 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66824 0.06982 0.33649 1.00000
  Tm2 Tm 0.33176 0.93018 0.66351 1.00000
  Pb1 Pb 0.49174 0.71643 0.98349 1.00000
  Pb2 Pb 0.24271 0.28650 0.48541 1.00000
  Pb3 Pb 0.50826 0.28357 0.01651 1.00000
  Pb4 Pb 0.75729 0.71350 0.51459 1.00000
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